5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H19NO5S — CID 82013121

IUPAC5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)NCC(C)CCC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-10(6-7-14(17)18)9-15-21(19,20)13-5-3-4-12(8-13)11(2)16/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyBTFAHFROVOYNFR-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.67
Rot. Bonds8

About 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid

5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 82013121) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID82013121
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)NCC(C)CCC(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-10(6-7-14(17)18)9-15-21(19,20)13-5-3-4-12(8-13)11(2)16/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyBTFAHFROVOYNFR-UHFFFAOYSA-N
XLogP1.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683500
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105
3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide
CID 78907733
3-acetyl-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 110663554
3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
3-[(3-acetylphenyl)sulfonylamino]-N-(5-methylhexan-2-yl)propanamide
CID 78768187
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736

Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 82013121) is 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid is CC(=O)c1cccc(S(=O)(=O)NCC(C)CCC(=O)O)c1.
What is the InChIKey of 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is BTFAHFROVOYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(6-7-14(17)18)9-15-21(19,20)13-5-3-4-12(8-13)11(2)16/h3-5,8,10,15H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid?
5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).