N-(4-methylpentyl)-2-nitrobenzenesulfonamide

C12H18N2O4S — CID 3322272

IUPACN-(4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-10(2)6-5-9-13-19(17,18)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10,13H,5-6,9H2,1-2H3
InChIKeyAGAYMRXPZDKRRT-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.31
Rot. Bonds7

About N-(4-methylpentyl)-2-nitrobenzenesulfonamide

N-(4-methylpentyl)-2-nitrobenzenesulfonamide (PubChem CID 3322272) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(4-methylpentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-2-nitrobenzenesulfonamide
PubChem CID3322272
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-10(2)6-5-9-13-19(17,18)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10,13H,5-6,9H2,1-2H3
InChIKeyAGAYMRXPZDKRRT-UHFFFAOYSA-N
XLogP2.31
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-methylpentyl)-2-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

2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
4-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004068
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115992956
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(4-methylpentyl)naphthalene-1-sulfonamide
CID 114795811

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methylpentyl)-2-nitrobenzenesulfonamide (CID 3322272) is N-(4-methylpentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methylpentyl)-2-nitrobenzenesulfonamide is CC(C)CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The InChIKey is AGAYMRXPZDKRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-10(2)6-5-9-13-19(17,18)12-8-4-3-7-11(12)14(15)16/h3-4,7-8,10,13H,5-6,9H2,1-2H3.
What are the key properties of N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
N-(4-methylpentyl)-2-nitrobenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).