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

C11H14ClNO4S — CID 43361160

IUPAC4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-8-7-9(12)4-5-10(8)18(16,17)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15)
InChIKeyAUIBTTFROMZAMV-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.79
Rot. Bonds6

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

4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 43361160) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
PubChem CID43361160
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C11H14ClNO4S/c1-8-7-9(12)4-5-10(8)18(16,17)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15)
InChIKeyAUIBTTFROMZAMV-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
4-chloro-N-(3-hydroxybutyl)-2-methylbenzenesulfonamide
CID 64913110
N-(3-benzylsulfonylpropyl)-4-chloro-2-methylbenzenesulfonamide
CID 55905317
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
2-[(4-chloro-2-methylphenyl)sulfonylamino]oxyacetic acid
CID 61062135
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
4-chloro-N-[2-(ethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119973952
12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid
CID 22152243
4-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methylbenzenesulfonamide
CID 39624570
6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43132394

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid (CID 43361160) is 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid is Cc1cc(Cl)ccc1S(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is AUIBTTFROMZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8-7-9(12)4-5-10(8)18(16,17)13-6-2-3-11(14)15/h4-5,7,13H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid?
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43361160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).