[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C19H24N4O4S — CID 133338068

IUPAC[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCCS(=O)C1CCCC(Nc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H24N4O4S/c1-3-28(27)15-6-4-5-14(12-15)21-16-8-7-13(11-17(16)23(25)26)18(24)19-20-9-10-22(19)2/h7-11,14-15,21H,3-6,12H2,1-2H3
InChIKeyYPAFXCZNJPEJCT-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.05
Rot. Bonds7

About [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133338068) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133338068
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCCS(=O)C1CCCC(Nc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H24N4O4S/c1-3-28(27)15-6-4-5-14(12-15)21-16-8-7-13(11-17(16)23(25)26)18(24)19-20-9-10-22(19)2/h7-11,14-15,21H,3-6,12H2,1-2H3
InChIKeyYPAFXCZNJPEJCT-UHFFFAOYSA-N
XLogP3.05
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopentylpyrrolidin-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301891
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
[4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133364657
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
N-(3-ethylsulfinylcyclohexyl)-5-nitroquinolin-8-amine
CID 133338025
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
[4-[4-(2-hydroxyethoxy)anilino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133310922
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237

Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133338068) is [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is CCS(=O)C1CCCC(Nc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is YPAFXCZNJPEJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-3-28(27)15-6-4-5-14(12-15)21-16-8-7-13(11-17(16)23(25)26)18(24)19-20-9-10-22(19)2/h7-11,14-15,21H,3-6,12H2,1-2H3.
What are the key properties of [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 404.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethylsulfinylcyclohexyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133338068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).