3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid

C11H14ClNO4S — CID 43242416

IUPAC3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4S/c1-7-3-4-10(9(12)5-7)18(16,17)13-8(2)6-11(14)15/h3-5,8,13H,6H2,1-2H3,(H,14,15)
InChIKeyUWINDADRNLBOLM-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.79
Rot. Bonds5

About 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid

3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 43242416) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID43242416
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4S/c1-7-3-4-10(9(12)5-7)18(16,17)13-8(2)6-11(14)15/h3-5,8,13H,6H2,1-2H3,(H,14,15)
InChIKeyUWINDADRNLBOLM-UHFFFAOYSA-N
XLogP1.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-chloro-4-methylbenzenesulfonamide
CID 47142063
N-(1-aminopropan-2-yl)-2-chloro-4-methylbenzenesulfonamide
CID 63732403
2-[(2-chloro-4-methylphenyl)sulfonylamino]propanamide
CID 75841470
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935068
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 103825688
tert-butyl (2R)-2-[(2-chloro-4-methylphenyl)sulfonylamino]propanoate
CID 80998367
(2S)-5-amino-2-[(2-chloro-4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141634
N'-(2-chloro-4-methylphenyl)sulfonyl-2-methylpropanehydrazide
CID 24629157
N-[2-[(2-chloro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 32675868
(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]butanedioic acid
CID 154863455

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid (CID 43242416) is 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)NC(C)CC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is UWINDADRNLBOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-7-3-4-10(9(12)5-7)18(16,17)13-8(2)6-11(14)15/h3-5,8,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid?
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43242416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).