N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide

C12H17N3O4S — CID 62149673

IUPACN-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-13-10-6-7-12(11(8-10)15(16)17)20(18,19)14-9-4-2-3-5-9/h6-9,13-14H,2-5H2,1H3
InChIKeyXJHWKYOZDMDNOV-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.86
Rot. Bonds5

About N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide

N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 62149673) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID62149673
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-13-10-6-7-12(11(8-10)15(16)17)20(18,19)14-9-4-2-3-5-9/h6-9,13-14H,2-5H2,1H3
InChIKeyXJHWKYOZDMDNOV-UHFFFAOYSA-N
XLogP1.86
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.86
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'}

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Related Compounds

4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 62146487
N-cyclohexyl-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61222962
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
4-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114548119
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-cycloheptyl-4-(methylamino)benzenesulfonamide
CID 15049673
4-(methylamino)-2-nitro-N-thiophen-3-ylbenzenesulfonamide
CID 66355471
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide
CID 62408264
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide (CID 62149673) is N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)NC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is XJHWKYOZDMDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-13-10-6-7-12(11(8-10)15(16)17)20(18,19)14-9-4-2-3-5-9/h6-9,13-14H,2-5H2,1H3.
What are the key properties of N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide?
N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62149673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).