2-(benzenesulfonamido)-4-methylpentanoic acid

C12H17NO4S — CID 3133133

IUPAC2-(benzenesulfonamido)-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)
InChIKeyFLJPDKBVKGRHQC-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.46
Rot. Bonds6

About 2-(benzenesulfonamido)-4-methylpentanoic acid

2-(benzenesulfonamido)-4-methylpentanoic acid (PubChem CID 3133133) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-4-methylpentanoic acid
PubChem CID3133133
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(benzenesulfonamido)-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)
InChIKeyFLJPDKBVKGRHQC-UHFFFAOYSA-N
XLogP1.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-4-methylpentanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-4-methylpentanoic acid (CID 3133133) is 2-(benzenesulfonamido)-4-methylpentanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-4-methylpentanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-4-methylpentanoic acid?
The InChIKey is FLJPDKBVKGRHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(benzenesulfonamido)-4-methylpentanoic acid?
2-(benzenesulfonamido)-4-methylpentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-4-methylpentanoic acid is sourced from PubChem (CID 3133133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).