4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 9186979

IUPAC4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-14-21(19,20)11-7-8-12(13(9-11)16(17)18)15-10-5-3-2-4-6-10/h7-10,14-15H,2-6H2,1H3
InChIKeyGBIJEUWVKFCJBX-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.25
Rot. Bonds5

About 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide

4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9186979) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9186979
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-14-21(19,20)11-7-8-12(13(9-11)16(17)18)15-10-5-3-2-4-6-10/h7-10,14-15H,2-6H2,1H3
InChIKeyGBIJEUWVKFCJBX-UHFFFAOYSA-N
XLogP2.25
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.25
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-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-(2-chlorophenyl)-4-(cyclopropylamino)-3-nitrobenzenesulfonamide
CID 4782863
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide (CID 9186979) is 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GBIJEUWVKFCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-21(19,20)11-7-8-12(13(9-11)16(17)18)15-10-5-3-2-4-6-10/h7-10,14-15H,2-6H2,1H3.
What are the key properties of 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide?
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9186979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).