N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide

C13H20N2O5S — CID 96538006

IUPACN-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCCC(CCO)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N2O5S/c1-3-11(7-8-16)9-14-21(19,20)13-6-4-5-12(10(13)2)15(17)18/h4-6,11,14,16H,3,7-9H2,1-2H3
InChIKeyBXXJMYDIHTTXAL-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.59
Rot. Bonds8

About N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide

N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 96538006) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
PubChem CID96538006
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCCC(CCO)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N2O5S/c1-3-11(7-8-16)9-14-21(19,20)13-6-4-5-12(10(13)2)15(17)18/h4-6,11,14,16H,3,7-9H2,1-2H3
InChIKeyBXXJMYDIHTTXAL-UHFFFAOYSA-N
XLogP1.59
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.59
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)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide 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

N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-N-(2-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide
CID 46445130
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-(2-ethyl-4-hydroxybutyl)quinoline-5-sulfonamide
CID 115701460

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide (CID 96538006) is N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide is CCC(CCO)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is BXXJMYDIHTTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-11(7-8-16)9-14-21(19,20)13-6-4-5-12(10(13)2)15(17)18/h4-6,11,14,16H,3,7-9H2,1-2H3.
What are the key properties of N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide?
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 96538006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).