1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate

C41H50N8O9S2 — CID 157118653

IUPAC1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate
SMILESCCN1CCCCC1.CN(C(=O)n1cnc(-c2ccc(S(C)(=O)=O)cc2)c1)N1CCCCC1.CS(=O)(=O)c1ccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIInChI=1S/C17H22N4O3S.C17H13N3O6S.C7H15N/c1-19(21-10-4-3-5-11-21)17(22)20-12-16(18-13-20)14-6-8-15(9-7-14)25(2,23)24;1-27(24,25)15-8-2-12(3-9-15)16-10-19(11-18-16)17(21)26-14-6-4-13(5-7-14)20(22)23;1-2-8-6-4-3-5-7-8/h6-9,12-13H,3-5,10-11H2,1-2H3;2-11H,1H3;2-7H2,1H3
InChIKeyAHRTYTUJMKZFPL-UHFFFAOYSA-N
MW863.03 g/mol
LogP6.66
Rot. Bonds8

About 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate

1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate (PubChem CID 157118653) has the molecular formula C41H50N8O9S2 and a molecular weight of 863.03 g/mol. Its IUPAC name is 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate
PubChem CID157118653
Molecular FormulaC41H50N8O9S2
Molecular Weight863.03 g/mol
Exact Mass862.31
IUPAC Name1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate
SMILESCCN1CCCCC1.CN(C(=O)n1cnc(-c2ccc(S(C)(=O)=O)cc2)c1)N1CCCCC1.CS(=O)(=O)c1ccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIInChI=1S/C17H22N4O3S.C17H13N3O6S.C7H15N/c1-19(21-10-4-3-5-11-21)17(22)20-12-16(18-13-20)14-6-8-15(9-7-14)25(2,23)24;1-27(24,25)15-8-2-12(3-9-15)16-10-19(11-18-16)17(21)26-14-6-4-13(5-7-14)20(22)23;1-2-8-6-4-3-5-7-8/h6-9,12-13H,3-5,10-11H2,1-2H3;2-11H,1H3;2-7H2,1H3
InChIKeyAHRTYTUJMKZFPL-UHFFFAOYSA-N
XLogP6.66
TPSA200.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-Nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate
CID 89566067
(4-Nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
CID 89566082
(4-Nitrosophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
CID 144322386
1,4-diethylpiperidine;N-(1-ethylpiperidin-4-yl)-N-methyl-4-(3-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
CID 157051989
morpholin-4-amine;N-morpholin-4-yl-4-phenylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157414561
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-4-[4-(dibenzylsulfamoyl)phenyl]-N-methylimidazole-1-carboxamide;phenyl 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
CID 157727801
1-ethylpiperidine;N-methyl-4-phenyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-phenylimidazole-1-carboxylate
CID 157819839
4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
CID 158194273
Tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[methyl-[4-(3-nitrophenyl)imidazole-1-carbonyl]amino]piperidine-1-carboxylate;phenyl 4-(3-nitrophenyl)imidazole-1-carboxylate
CID 158490552
1-ethylpiperidine;4-(3-methoxyphenyl)-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate
CID 158687303
4-ethylmorpholine;4-(3-methoxyphenyl)-N-methyl-N-morpholin-4-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(3-methoxyphenyl)imidazole-1-carboxylate
CID 158760378
N-cyclohexyl-N-methyl-4-pyridin-3-ylimidazole-1-carboxamide;N-methylcyclohexanamine;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
CID 158762043

Frequently Asked Questions

What is the IUPAC name of 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate?
The IUPAC name of 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate (CID 157118653) is 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate.
What is the SMILES notation for 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate?
The canonical SMILES for 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate is CCN1CCCCC1.CN(C(=O)n1cnc(-c2ccc(S(C)(=O)=O)cc2)c1)N1CCCCC1.CS(=O)(=O)c1ccc(-c2cn(C(=O)Oc3ccc([N+](=O)[O-])cc3)cn2)cc1.
What is the InChIKey of 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate?
The InChIKey is AHRTYTUJMKZFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.C17H13N3O6S.C7H15N/c1-19(21-10-4-3-5-11-21)17(22)20-12-16(18-13-20)14-6-8-15(9-7-14)25(2,23)24;1-27(24,25)15-8-2-12(3-9-15)16-10-19(11-18-16)17(21)26-14-6-4-13(5-7-14)20(22)23;1-2-8-6-4-3-5-7-8/h6-9,12-13H,3-5,10-11H2,1-2H3;2-11H,1H3;2-7H2,1H3.
What are the key properties of 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate?
1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate has a molecular weight of 863.03 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 157118653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).