2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H16ClNO4S — CID 573851

IUPAC2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyOBAXKZOSVQFXHA-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.12
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid

2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 573851) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID573851
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyOBAXKZOSVQFXHA-UHFFFAOYSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 573851) is 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is OBAXKZOSVQFXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 573851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).