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

C12H16ClNO4S — CID 43093031

IUPAC4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-9-5-6-11(10(13)8-9)19(17,18)14(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyRJPKEVWHCJSZIJ-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.13
Rot. Bonds6

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

4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 43093031) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid
PubChem CID43093031
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(Cl)c1
InChIInChI=1S/C12H16ClNO4S/c1-9-5-6-11(10(13)8-9)19(17,18)14(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyRJPKEVWHCJSZIJ-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid (CID 43093031) is 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is RJPKEVWHCJSZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9-5-6-11(10(13)8-9)19(17,18)14(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid?
4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43093031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).