N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride

C12H18ClN3O4S — CID 86817751

IUPACN-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NC1CCCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O4S.ClH/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17;/h4-7,9-10,14H,1-3,8,13H2;1H
InChIKeyXFTGYBILOZTPDK-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.56
Rot. Bonds4

About N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride

N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 86817751) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID86817751
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC NameN-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NC1CCCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O4S.ClH/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17;/h4-7,9-10,14H,1-3,8,13H2;1H
InChIKeyXFTGYBILOZTPDK-UHFFFAOYSA-N
XLogP1.56
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.56
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

1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
2-amino-N-(3-methylcyclohexyl)-5-nitrobenzenesulfonamide
CID 62146579
1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide
CID 4094615
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride (CID 86817751) is N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride is Cl.NC1CCCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is XFTGYBILOZTPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17;/h4-7,9-10,14H,1-3,8,13H2;1H.
What are the key properties of N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 86817751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).