4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide

C15H23N3O5S — CID 133344081

IUPAC4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2(C)CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-15(8-4-3-5-14(15)19)10-17-12-7-6-11(24(22,23)16-2)9-13(12)18(20)21/h6-7,9,14,16-17,19H,3-5,8,10H2,1-2H3
InChIKeyZNFGULMWZZDYBF-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.86
Rot. Bonds6

About 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133344081) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133344081
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2(C)CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O5S/c1-15(8-4-3-5-14(15)19)10-17-12-7-6-11(24(22,23)16-2)9-13(12)18(20)21/h6-7,9,14,16-17,19H,3-5,8,10H2,1-2H3
InChIKeyZNFGULMWZZDYBF-UHFFFAOYSA-N
XLogP1.86
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989
4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 86801776
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 133344081) is 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCC2(C)CCCCC2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZNFGULMWZZDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-15(8-4-3-5-14(15)19)10-17-12-7-6-11(24(22,23)16-2)9-13(12)18(20)21/h6-7,9,14,16-17,19H,3-5,8,10H2,1-2H3.
What are the key properties of 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133344081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).