(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid

C11H13ClN2O6S — CID 28542226

IUPAC(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O6S/c1-6(2)10(11(15)16)13-21(19,20)9-4-3-7(14(17)18)5-8(9)12/h3-6,10,13H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyLFTUZODTWOTYBH-JTQLQIEISA-N
MW336.75 g/mol
LogP1.64
Rot. Bonds6

About (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid

(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 28542226) has the molecular formula C11H13ClN2O6S and a molecular weight of 336.75 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID28542226
Molecular FormulaC11H13ClN2O6S
Molecular Weight336.75 g/mol
Exact Mass336.02
IUPAC Name(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C11H13ClN2O6S/c1-6(2)10(11(15)16)13-21(19,20)9-4-3-7(14(17)18)5-8(9)12/h3-6,10,13H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyLFTUZODTWOTYBH-JTQLQIEISA-N
XLogP1.64
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic 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)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
CID 106347100
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 103912573
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
2,4-dichloro-N-[1-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 3810826
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 40833990
N-(2-amino-1-cyclopropylethyl)-2-chloro-4-nitrobenzenesulfonamide
CID 65188609
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid (CID 28542226) is (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is LFTUZODTWOTYBH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClN2O6S/c1-6(2)10(11(15)16)13-21(19,20)9-4-3-7(14(17)18)5-8(9)12/h3-6,10,13H,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 336.75 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 28542226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).