N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide

C15H23N3O5S — CID 119983591

IUPACN-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC(CN)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-23-15-9-12(7-8-14(15)18(19)20)24(21,22)17-13(10-16)11-5-3-2-4-6-11/h7-9,11,13,17H,2-6,10,16H2,1H3
InChIKeyBCKNUXZZGXLIJY-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.79
Rot. Bonds7

About N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide

N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide (PubChem CID 119983591) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
PubChem CID119983591
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NC(CN)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O5S/c1-23-15-9-12(7-8-14(15)18(19)20)24(21,22)17-13(10-16)11-5-3-2-4-6-11/h7-9,11,13,17H,2-6,10,16H2,1H3
InChIKeyBCKNUXZZGXLIJY-UHFFFAOYSA-N
XLogP1.79
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
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

N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119983590
N-(2-amino-1-cyclohexylethyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120710803
N-(2-amino-1-cyclopropylethyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119986612
5-[(2-amino-1-cyclohexylethyl)sulfamoyl]-2-methoxybenzamide
CID 119983507
N-(2-amino-1-cyclopentylethyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86820092
N-(2-amino-1-cyclopropylethyl)-4-bromo-3-methoxybenzenesulfonamide;hydrochloride
CID 119986999
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 120607272
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
N-(2-amino-1-cyclohexylethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119983831
N-(2-amino-1-cyclohexylethyl)benzenesulfonamide
CID 61122381
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide (CID 119983591) is N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide is COc1cc(S(=O)(=O)NC(CN)C2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is BCKNUXZZGXLIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-23-15-9-12(7-8-14(15)18(19)20)24(21,22)17-13(10-16)11-5-3-2-4-6-11/h7-9,11,13,17H,2-6,10,16H2,1H3.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide?
N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 357.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-3-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119983591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).