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

C11H14ClNO4S — CID 55097215

IUPAC2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4S/c1-7-4-5-10(9(12)6-7)18(16,17)13(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyIKCVKEKKEFSQLH-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.74
Rot. Bonds4

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

2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 55097215) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid
PubChem CID55097215
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4S/c1-7-4-5-10(9(12)6-7)18(16,17)13(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyIKCVKEKKEFSQLH-UHFFFAOYSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid (CID 55097215) is 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(C)C(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is IKCVKEKKEFSQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-7-4-5-10(9(12)6-7)18(16,17)13(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid?
2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 55097215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).