4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate

C67H72N10O9S2 — CID 158194273

IUPAC4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
SMILESCCN1CCCCC1.CN(C(=O)n1cnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1)N1CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIInChI=1S/C30H33N5O3S.C30H24N4O6S.C7H15N/c1-32(34-19-9-4-10-20-34)30(36)33-23-29(31-24-33)27-15-17-28(18-16-27)39(37,38)35(21-25-11-5-2-6-12-25)22-26-13-7-3-8-14-26;35-30(40-27-15-13-26(14-16-27)34(36)37)32-21-29(31-22-32)25-11-17-28(18-12-25)41(38,39)33(19-23-7-3-1-4-8-23)20-24-9-5-2-6-10-24;1-2-8-6-4-3-5-7-8/h2-3,5-8,11-18,23-24H,4,9-10,19-22H2,1H3;1-18,21-22H,19-20H2;2-7H2,1H3
InChIKeyGADMTYAWMIBBCC-UHFFFAOYSA-N
MW1225.51 g/mol
LogP12.63
Rot. Bonds18

About 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate

4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate (PubChem CID 158194273) has the molecular formula C67H72N10O9S2 and a molecular weight of 1225.51 g/mol. Its IUPAC name is 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
PubChem CID158194273
Molecular FormulaC67H72N10O9S2
Molecular Weight1225.51 g/mol
Exact Mass1224.49
IUPAC Name4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
SMILESCCN1CCCCC1.CN(C(=O)n1cnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1)N1CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIInChI=1S/C30H33N5O3S.C30H24N4O6S.C7H15N/c1-32(34-19-9-4-10-20-34)30(36)33-23-29(31-24-33)27-15-17-28(18-16-27)39(37,38)35(21-25-11-5-2-6-12-25)22-26-13-7-3-8-14-26;35-30(40-27-15-13-26(14-16-27)34(36)37)32-21-29(31-22-32)25-11-17-28(18-12-25)41(38,39)33(19-23-7-3-1-4-8-23)20-24-9-5-2-6-10-24;1-2-8-6-4-3-5-7-8/h2-3,5-8,11-18,23-24H,4,9-10,19-22H2,1H3;1-18,21-22H,19-20H2;2-7H2,1H3
InChIKeyGADMTYAWMIBBCC-UHFFFAOYSA-N
XLogP12.63
TPSA206.63 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.51
LogP ≤ 512.63
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

Phenyl 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate
CID 89566058
(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
1-ethylpiperidine;N-methyl-4-(4-methylsulfonylphenyl)-N-piperidin-1-ylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-methylsulfonylphenyl)imidazole-1-carboxylate
CID 157118653
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
1-benzyl-4-ethylpiperidine;N-(1-benzylpiperidin-4-yl)-4-(4-fluoro-3-methoxyphenyl)-N-methylimidazole-1-carboxamide;(4-nitrophenyl) 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
CID 158397355
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-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-4-(4-nitrophenyl)imidazole-1-carboxamide;phenyl 4-(4-nitrophenyl)imidazole-1-carboxylate
CID 158506182

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate?
The IUPAC name of 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) is 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate.
What is the SMILES notation for 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate?
The canonical SMILES for 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate is CCN1CCCCC1.CN(C(=O)n1cnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1)N1CCCCC1.O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1.
What is the InChIKey of 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate?
The InChIKey is GADMTYAWMIBBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S.C30H24N4O6S.C7H15N/c1-32(34-19-9-4-10-20-34)30(36)33-23-29(31-24-33)27-15-17-28(18-16-27)39(37,38)35(21-25-11-5-2-6-12-25)22-26-13-7-3-8-14-26;35-30(40-27-15-13-26(14-16-27)34(36)37)32-21-29(31-22-32)25-11-17-28(18-12-25)41(38,39)33(19-23-7-3-1-4-8-23)20-24-9-5-2-6-10-24;1-2-8-6-4-3-5-7-8/h2-3,5-8,11-18,23-24H,4,9-10,19-22H2,1H3;1-18,21-22H,19-20H2;2-7H2,1H3.
What are the key properties of 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate?
4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate has a molecular weight of 1225.51 g/mol, XLogP of 12.63, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dibenzylsulfamoyl)phenyl]-N-methyl-N-piperidin-1-ylimidazole-1-carboxamide;1-ethylpiperidine;(4-nitrophenyl) 4-[4-(dibenzylsulfamoyl)phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 158194273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).