4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid

C12H13ClN2O4S — CID 43245320

IUPAC4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H13ClN2O4S/c1-15(6-2-3-12(16)17)20(18,19)11-7-10(13)5-4-9(11)8-14/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyCPBFWIMGPDXLQH-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.70
Rot. Bonds6

About 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid

4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 43245320) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
PubChem CID43245320
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H13ClN2O4S/c1-15(6-2-3-12(16)17)20(18,19)11-7-10(13)5-4-9(11)8-14/h4-5,7H,2-3,6H2,1H3,(H,16,17)
InChIKeyCPBFWIMGPDXLQH-UHFFFAOYSA-N
XLogP1.70
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
CID 113285759
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
5-chloro-2-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387594
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64516881
6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43132394
5-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 82846463
5-chloro-2-cyano-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879174
2-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 34035829
5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 69317552
4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid (CID 43245320) is 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is CPBFWIMGPDXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-15(6-2-3-12(16)17)20(18,19)11-7-10(13)5-4-9(11)8-14/h4-5,7H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid?
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 316.77 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43245320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).