4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

C19H32N4O5S — CID 55393883

IUPAC4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCCCOC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H32N4O5S/c1-22(2)13-12-21-29(26,27)17-9-10-18(19(15-17)23(24)25)20-11-6-14-28-16-7-4-3-5-8-16/h9-10,15-16,20-21H,3-8,11-14H2,1-2H3
InChIKeyLEQYTZFKWJRWJF-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.59
Rot. Bonds12

About 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide

4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 55393883) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID55393883
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCCCOC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H32N4O5S/c1-22(2)13-12-21-29(26,27)17-9-10-18(19(15-17)23(24)25)20-11-6-14-28-16-7-4-3-5-8-16/h9-10,15-16,20-21H,3-8,11-14H2,1-2H3
InChIKeyLEQYTZFKWJRWJF-UHFFFAOYSA-N
XLogP2.59
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
N-(3-cyclohexyloxypropyl)-2-nitrobenzenesulfonamide
CID 26541449
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 9282816
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 55346612
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-(3-cyclohexyloxypropyl)-5-nitroquinolin-8-amine
CID 31539522
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide (CID 55393883) is 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(NCCCOC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is LEQYTZFKWJRWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-22(2)13-12-21-29(26,27)17-9-10-18(19(15-17)23(24)25)20-11-6-14-28-16-7-4-3-5-8-16/h9-10,15-16,20-21H,3-8,11-14H2,1-2H3.
What are the key properties of 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide?
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 428.56 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55393883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).