4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

C19H32N4O4S — CID 9181546

IUPAC4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H32N4O4S/c1-5-22(6-2)28(26,27)16-10-11-17(18(14-16)23(24)25)20-15-19(21(3)4)12-8-7-9-13-19/h10-11,14,20H,5-9,12-13,15H2,1-4H3
InChIKeySBSORYUWZUYRFC-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.30
Rot. Bonds9

About 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 9181546) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID9181546
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H32N4O4S/c1-5-22(6-2)28(26,27)16-10-11-17(18(14-16)23(24)25)20-15-19(21(3)4)12-8-7-9-13-19/h10-11,14,20H,5-9,12-13,15H2,1-4H3
InChIKeySBSORYUWZUYRFC-UHFFFAOYSA-N
XLogP3.30
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.30
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

[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium
CID 9181545
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26441552
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
4,5-dichloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitroaniline
CID 105418877
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
2-chloro-5-(diethylsulfamoyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 9119785
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 9181546) is 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCC2(N(C)C)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is SBSORYUWZUYRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-5-22(6-2)28(26,27)16-10-11-17(18(14-16)23(24)25)20-15-19(21(3)4)12-8-7-9-13-19/h10-11,14,20H,5-9,12-13,15H2,1-4H3.
What are the key properties of 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9181546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).