(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid

C13H15BrN2O4S — CID 120606461

IUPAC(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O4S/c1-8(2)5-12(13(17)18)16-21(19,20)10-4-3-9(7-15)11(14)6-10/h3-4,6,8,12,16H,5H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyKYCLFAVRODJOIN-LBPRGKRZSA-N
MW375.24 g/mol
LogP2.10
Rot. Bonds6

About (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 120606461) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID120606461
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O4S/c1-8(2)5-12(13(17)18)16-21(19,20)10-4-3-9(7-15)11(14)6-10/h3-4,6,8,12,16H,5H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyKYCLFAVRODJOIN-LBPRGKRZSA-N
XLogP2.10
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-bromo-4-cyanophenyl)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

(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120581571
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
CID 2206886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid (CID 120606461) is (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is KYCLFAVRODJOIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-8(2)5-12(13(17)18)16-21(19,20)10-4-3-9(7-15)11(14)6-10/h3-4,6,8,12,16H,5H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 375.24 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120606461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).