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

C11H14ClNO4S — CID 19391793

IUPAC4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCCl)C(=O)O)cc1
InChIInChI=1S/C11H14ClNO4S/c1-8-2-4-9(5-3-8)18(16,17)13-10(6-7-12)11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyNJQUBHNWIZVNTA-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.36
Rot. Bonds6

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

4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 19391793) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID19391793
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCCl)C(=O)O)cc1
InChIInChI=1S/C11H14ClNO4S/c1-8-2-4-9(5-3-8)18(16,17)13-10(6-7-12)11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyNJQUBHNWIZVNTA-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
CID 71384812
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid (CID 19391793) is 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)NC(CCCl)C(=O)O)cc1.
What is the InChIKey of 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is NJQUBHNWIZVNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8-2-4-9(5-3-8)18(16,17)13-10(6-7-12)11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid?
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 19391793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).