U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C16H14N2O4S
Molecular Weight 330.358
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZENESULFONAMIDE, N-HYDROXY-4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)-

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NO

InChI

InChIKey=ONTHNDYCEKOFIC-UHFFFAOYSA-N
InChI=1S/C16H14N2O4S/c1-11-15(16(17-22-11)13-5-3-2-4-6-13)12-7-9-14(10-8-12)23(20,21)18-19/h2-10,18-19H,1H3

HIDE SMILES / InChI

Molecular Formula C16H14N2O4S
Molecular Weight 330.358
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Thu Jul 06 14:07:25 UTC 2023
Edited
by admin
on Thu Jul 06 14:07:25 UTC 2023
Record UNII
6M6L09OU0A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZENESULFONAMIDE, N-HYDROXY-4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)-
Systematic Name English
VALDECOXIB METABOLITE M2
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID30458535
Created by admin on Thu Jul 06 14:07:26 UTC 2023 , Edited by admin on Thu Jul 06 14:07:26 UTC 2023
PRIMARY
FDA UNII
6M6L09OU0A
Created by admin on Thu Jul 06 14:07:26 UTC 2023 , Edited by admin on Thu Jul 06 14:07:26 UTC 2023
PRIMARY
PUBCHEM
11198846
Created by admin on Thu Jul 06 14:07:26 UTC 2023 , Edited by admin on Thu Jul 06 14:07:26 UTC 2023
PRIMARY
CAS
501093-49-8
Created by admin on Thu Jul 06 14:07:26 UTC 2023 , Edited by admin on Thu Jul 06 14:07:26 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
URINE