4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

C13H13ClN2O4S — CID 81352467

IUPAC4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESC[C@H](NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4S/c1-8(9-3-2-4-10(14)5-9)16-21(19,20)11-6-12(13(17)18)15-7-11/h2-8,15-16H,1H3,(H,17,18)/t8-/m0/s1
InChIKeyWHVWARYUJLXUEQ-QMMMGPOBSA-N
MW328.78 g/mol
LogP2.41
Rot. Bonds5

About 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 81352467) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID81352467
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESC[C@H](NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4S/c1-8(9-3-2-4-10(14)5-9)16-21(19,20)11-6-12(13(17)18)15-7-11/h2-8,15-16H,1H3,(H,17,18)/t8-/m0/s1
InChIKeyWHVWARYUJLXUEQ-QMMMGPOBSA-N
XLogP2.41
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-bromophenyl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43701897
4-[1-(furan-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43535672
4-[[(1R)-1-pyridin-2-ylethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81400706
5-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 81352466
4-amino-N-[1-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 61106355
4-(pentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780827
4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 63843659
N-[1-(3-aminophenyl)ethyl]-3-chlorobenzenesulfonamide
CID 43297970
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 61074330
N-[1-(2-chlorophenyl)ethyl]-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 134018887
4-[(3-hydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65034109
N-[1-(3-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 51169508

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 81352467) is 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is C[C@H](NS(=O)(=O)c1c[nH]c(C(=O)O)c1)c1cccc(Cl)c1.
What is the InChIKey of 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is WHVWARYUJLXUEQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-8(9-3-2-4-10(14)5-9)16-21(19,20)11-6-12(13(17)18)15-7-11/h2-8,15-16H,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 328.78 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81352467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).