4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

C22H28N4O4S — CID 55393879

IUPAC4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N(Cc3ccccn3)C3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H28N4O4S/c1-16-5-7-17(8-6-16)24-31(29,30)20-11-12-21(22(14-20)26(27)28)25(19-9-10-19)15-18-4-2-3-13-23-18/h2-4,11-14,16-17,19,24H,5-10,15H2,1H3
InChIKeyDWDVLOCYNZVMDL-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.02
Rot. Bonds8

About 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (PubChem CID 55393879) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
PubChem CID55393879
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(N(Cc3ccccn3)C3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H28N4O4S/c1-16-5-7-17(8-6-16)24-31(29,30)20-11-12-21(22(14-20)26(27)28)25(19-9-10-19)15-18-4-2-3-13-23-18/h2-4,11-14,16-17,19,24H,5-10,15H2,1H3
InChIKeyDWDVLOCYNZVMDL-UHFFFAOYSA-N
XLogP4.02
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55393741
N-cyclopropyl-2-nitro-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 55393742
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
N-[2-[4-[(4-methylcyclohexyl)sulfamoyl]-2-nitroanilino]ethyl]acetamide
CID 9184023
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
N-cyclopropyl-3-nitropyridine-2-sulfonamide
CID 71650427
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methylamino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 75450299
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide (CID 55393879) is 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(N(Cc3ccccn3)C3CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
The InChIKey is DWDVLOCYNZVMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16-5-7-17(8-6-16)24-31(29,30)20-11-12-21(22(14-20)26(27)28)25(19-9-10-19)15-18-4-2-3-13-23-18/h2-4,11-14,16-17,19,24H,5-10,15H2,1H3.
What are the key properties of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide?
4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55393879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).