MS-247

Details

Stereochemistry	ACHIRAL
Molecular Formula	C28H33Cl2N6O2S.C7H8O3S.C7H7O3S
Molecular Weight	931.967
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CC2=CC=C(C=C2)S([O-])(=O)=O.CN3C=C(NC(=O)CC[S+](C)C)C=C3C4=NC5=C(N4)C=C(C=C5)C(=O)NC6=CC=C(C=C6)N(CCCl)CCCl

InChI

InChIKey=FGDAMRJAQQORJV-UHFFFAOYSA-N

InChI=1S/C28H32Cl2N6O2S.2C7H8O3S/c1-35-18-21(31-26(37)10-15-39(2)3)17-25(35)27-33-23-9-4-19(16-24(23)34-27)28(38)32-20-5-7-22(8-6-20)36(13-11-29)14-12-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-9,16-18H,10-15H2,1-3H3,(H2-,31,32,33,34,37,38);2*2-5H,1H3,(H,8,9,10)

HIDE SMILES / InChI

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C28H33Cl2N6O2S
Molecular Weight	588.572
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:05:57 GMT 2025` Edited by `admin` on `Mon Mar 31 22:05:57 GMT 2025`
Record UNII	9UKU035ZD1
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MS-247

Common Name

English

SULFONIUM, (3-((5-(5-(((4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)AMINO)CARBONYL)-1H-BENZIMIDAZOL-2-YL)-1-METHYL-1H-PYRROL-3-YL)AMINO)-3-OXOPROPYL)DIMETHYL-, SALT WITH 4-METHYLBENZENESULFONIC ACID (1:1), MONO(4-METHYLBENZENESULFONATE)

Preferred Name

English

SULFONIUM, (3-((5-(6-(((4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)AMINO)CARBONYL)-1H-BENZIMIDAZOL-2-YL)-1-METHYL-1H-PYRROL-3-YL)AMINO)-3-OXOPROPYL)DIMETHYL-, 4-METHYLBENZENESULFONATE, 4-METHYLBENZENESULFONATE (1:1:1)

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C2115