[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium

C19H33N4O4S+ — CID 9181545

IUPAC[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC2([NH+](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/p+1
InChIKeySBSORYUWZUYRFC-UHFFFAOYSA-O
MW413.56 g/mol
LogP1.88
Rot. Bonds9

About [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium

[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium (PubChem CID 9181545) has the molecular formula C19H33N4O4S+ and a molecular weight of 413.56 g/mol. Its IUPAC name is [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium
PubChem CID9181545
Molecular FormulaC19H33N4O4S+
Molecular Weight413.56 g/mol
Exact Mass413.22
IUPAC Name[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium
SMILESCCN(CC)S(=O)(=O)c1ccc(NCC2([NH+](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/p+1
InChIKeySBSORYUWZUYRFC-UHFFFAOYSA-O
XLogP1.88
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.88
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-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
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-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium?
The IUPAC name of [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium (CID 9181545) is [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium.
What is the SMILES notation for [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium?
The canonical SMILES for [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium is CCN(CC)S(=O)(=O)c1ccc(NCC2([NH+](C)C)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium?
The InChIKey is SBSORYUWZUYRFC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium?
[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium has a molecular weight of 413.56 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium is sourced from PubChem (CID 9181545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).