6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid

C14H20BrNO4S — CID 65284826

IUPAC6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO4S/c1-10(14(17)18)4-3-5-11(2)16-21(19,20)13-8-6-12(15)7-9-13/h6-11,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyZFQNNORAPUBQHM-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.01
Rot. Bonds8

About 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid

6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid (PubChem CID 65284826) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
PubChem CID65284826
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO4S/c1-10(14(17)18)4-3-5-11(2)16-21(19,20)13-8-6-12(15)7-9-13/h6-11,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyZFQNNORAPUBQHM-UHFFFAOYSA-N
XLogP3.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic 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

4-bromo-N-[(2R)-6-methylheptan-2-yl]benzenesulfonamide
CID 2289585
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
4-hydroxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470475
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid (CID 65284826) is 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid?
The InChIKey is ZFQNNORAPUBQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10(14(17)18)4-3-5-11(2)16-21(19,20)13-8-6-12(15)7-9-13/h6-11,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid?
6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid is sourced from PubChem (CID 65284826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).