2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid

C11H13ClN2O5S2 — CID 104569450

IUPAC2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCS(=O)(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O5S2/c1-21(18,19)14-9-3-2-7(4-8(9)12)13-10(15)5-20-6-11(16)17/h2-4,14H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyQQRNOXDKZHAVSA-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.47
Rot. Bonds7

About 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569450) has the molecular formula C11H13ClN2O5S2 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569450
Molecular FormulaC11H13ClN2O5S2
Molecular Weight352.82 g/mol
Exact Mass352.00
IUPAC Name2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCS(=O)(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1Cl
InChIInChI=1S/C11H13ClN2O5S2/c1-21(18,19)14-9-3-2-7(4-8(9)12)13-10(15)5-20-6-11(16)17/h2-4,14H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyQQRNOXDKZHAVSA-UHFFFAOYSA-N
XLogP1.47
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287467
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
CID 81070770
4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 81076100
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]butanamide
CID 62855661
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
CID 43711074
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 43711077
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpyrrolidine-3-carboxamide
CID 63140289
(2R)-2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3,3-dimethylbutanamide
CID 103928886

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid (CID 104569450) is 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid is CS(=O)(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QQRNOXDKZHAVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S2/c1-21(18,19)14-9-3-2-7(4-8(9)12)13-10(15)5-20-6-11(16)17/h2-4,14H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 352.82 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).