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

C12H16BrNO4S — CID 82683808

IUPAC5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-9(5-6-12(15)16)8-14-19(17,18)11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyVFJHLELLPPVPTD-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.23
Rot. Bonds7

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

5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 82683808) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID82683808
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-9(5-6-12(15)16)8-14-19(17,18)11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3,(H,15,16)
InChIKeyVFJHLELLPPVPTD-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(3-bromophenyl)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-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82013121
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683500
3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119220969
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763681
5-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 82683979
3-bromo-N-(2-methyl-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060155
5-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 82683810
3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid (CID 82683808) is 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is VFJHLELLPPVPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-9(5-6-12(15)16)8-14-19(17,18)11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid?
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82683808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).