N-(2-methylpentyl)-2-nitrobenzenesulfonamide

C12H18N2O4S — CID 11380631

IUPACN-(2-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCCCC(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-3-6-10(2)9-13-19(17,18)12-8-5-4-7-11(12)14(15)16/h4-5,7-8,10,13H,3,6,9H2,1-2H3
InChIKeyQPVSPAROMWJAEH-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.31
Rot. Bonds7

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

N-(2-methylpentyl)-2-nitrobenzenesulfonamide (PubChem CID 11380631) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(2-methylpentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpentyl)-2-nitrobenzenesulfonamide
PubChem CID11380631
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(2-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCCCC(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-3-6-10(2)9-13-19(17,18)12-8-5-4-7-11(12)14(15)16/h4-5,7-8,10,13H,3,6,9H2,1-2H3
InChIKeyQPVSPAROMWJAEH-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide
CID 11035145
2-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]pentanamide
CID 119329237
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
2-nitro-N-[4-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 17319807

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methylpentyl)-2-nitrobenzenesulfonamide (CID 11380631) is N-(2-methylpentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methylpentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methylpentyl)-2-nitrobenzenesulfonamide is CCCC(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylpentyl)-2-nitrobenzenesulfonamide?
The InChIKey is QPVSPAROMWJAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-6-10(2)9-13-19(17,18)12-8-5-4-7-11(12)14(15)16/h4-5,7-8,10,13H,3,6,9H2,1-2H3.
What are the key properties of N-(2-methylpentyl)-2-nitrobenzenesulfonamide?
N-(2-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-(2-methylpentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 11380631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).