N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide

C12H18N2O5S — CID 25263449

IUPACN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-3-9(2)12(8-15)13-20(18,19)11-6-4-10(5-7-11)14(16)17/h4-7,9,12-13,15H,3,8H2,1-2H3/t9-,12+/m0/s1
InChIKeyNSMRBMXKKMVINK-JOYOIKCWSA-N
MW302.35 g/mol
LogP1.28
Rot. Bonds7

About N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 25263449) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID25263449
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide
SMILESCC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-3-9(2)12(8-15)13-20(18,19)11-6-4-10(5-7-11)14(16)17/h4-7,9,12-13,15H,3,8H2,1-2H3/t9-,12+/m0/s1
InChIKeyNSMRBMXKKMVINK-JOYOIKCWSA-N
XLogP1.28
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.28
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 N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide (CID 25263449) is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide is CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is NSMRBMXKKMVINK-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-9(2)12(8-15)13-20(18,19)11-6-4-10(5-7-11)14(16)17/h4-7,9,12-13,15H,3,8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide?
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 25263449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).