N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine

C17H21N3O3S — CID 133338025

IUPACN-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine
SMILESCCS(=O)C1CCCC(Nc2ccc([N+](=O)[O-])c3cccnc23)C1
InChIInChI=1S/C17H21N3O3S/c1-2-24(23)13-6-3-5-12(11-13)19-15-8-9-16(20(21)22)14-7-4-10-18-17(14)15/h4,7-10,12-13,19H,2-3,5-6,11H2,1H3
InChIKeyJIFHPQUPZKUGHH-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.63
Rot. Bonds5

About N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine

N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine (PubChem CID 133338025) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine
PubChem CID133338025
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine
SMILESCCS(=O)C1CCCC(Nc2ccc([N+](=O)[O-])c3cccnc23)C1
InChIInChI=1S/C17H21N3O3S/c1-2-24(23)13-6-3-5-12(11-13)19-15-8-9-16(20(21)22)14-7-4-10-18-17(14)15/h4,7-10,12-13,19H,2-3,5-6,11H2,1H3
InChIKeyJIFHPQUPZKUGHH-UHFFFAOYSA-N
XLogP3.63
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

N-(3-methoxycyclohexyl)-5-nitroquinolin-8-amine
CID 133399168
N-(3-methylsulfanylcyclopentyl)-5-nitroquinolin-8-amine
CID 103704192
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
N-(1-cyclopropylpiperidin-4-yl)-5-nitroquinolin-8-amine
CID 31655000
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
CID 46238574
N-cycloheptyl-8-nitroquinolin-5-amine
CID 43386323
N-(3-ethylsulfinylcyclohexyl)pyridin-2-amine
CID 133338221
[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133338068
N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine
CID 133348605
5-nitro-N-(2,2,5,5-tetramethyloxolan-3-yl)quinolin-8-amine
CID 133439270
1-cyclopropyl-4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
CID 133357470

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine?
The IUPAC name of N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine (CID 133338025) is N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine.
What is the SMILES notation for N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine?
The canonical SMILES for N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine is CCS(=O)C1CCCC(Nc2ccc([N+](=O)[O-])c3cccnc23)C1.
What is the InChIKey of N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine?
The InChIKey is JIFHPQUPZKUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-24(23)13-6-3-5-12(11-13)19-15-8-9-16(20(21)22)14-7-4-10-18-17(14)15/h4,7-10,12-13,19H,2-3,5-6,11H2,1H3.
What are the key properties of N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine?
N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine has a molecular weight of 347.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 133338025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).