2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide

C13H18N2O4S — CID 114545232

IUPAC2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCC(C)C1
InChIInChI=1S/C13H18N2O4S/c1-9-3-5-11(7-9)14-20(18,19)13-8-12(15(16)17)6-4-10(13)2/h4,6,8-9,11,14H,3,5,7H2,1-2H3
InChIKeyUMHKHUOYWDKJAH-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.37
Rot. Bonds4

About 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide

2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide (PubChem CID 114545232) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
PubChem CID114545232
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCC(C)C1
InChIInChI=1S/C13H18N2O4S/c1-9-3-5-11(7-9)14-20(18,19)13-8-12(15(16)17)6-4-10(13)2/h4,6,8-9,11,14H,3,5,7H2,1-2H3
InChIKeyUMHKHUOYWDKJAH-UHFFFAOYSA-N
XLogP2.37
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.37
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-amino-N-(3-methylcyclohexyl)-5-nitrobenzenesulfonamide
CID 62146579
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
CID 7798978
2-methyl-5-nitro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzenesulfonamide
CID 8721914
4-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114548119
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
3-fluoro-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114545307
3-amino-4-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114542903
N-cyclopentyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 83228763
N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62415030
3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114540123
5-bromo-2-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60660580
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide (CID 114545232) is 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCC(C)C1.
What is the InChIKey of 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
The InChIKey is UMHKHUOYWDKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-3-5-11(7-9)14-20(18,19)13-8-12(15(16)17)6-4-10(13)2/h4,6,8-9,11,14H,3,5,7H2,1-2H3.
What are the key properties of 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114545232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).