N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide

C54H41N7O3S — CID 140534269

IUPACN-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide
SMILESO=C(c1ccc2c(c1)nc(-c1cc3ccc(-c4ccccc4)cc3nn1)n2C1CCCCC1)N(c1nnc2cccc(-c3ccccc3)c2c1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C54H41N7O3S/c62-54(41-31-32-49-47(35-41)55-52(60(49)42-23-12-4-13-24-42)48-34-40-30-29-39(33-46(40)57-58-48)36-17-6-1-7-18-36)61(65(63,64)43-25-14-5-15-26-43)53-50(38-21-10-3-11-22-38)51-44(37-19-8-2-9-20-37)27-16-28-45(51)56-59-53/h1-3,5-11,14-22,25-35,42H,4,12-13,23-24H2
InChIKeyFEMFRLCJJOEUTA-UHFFFAOYSA-N
MW868.04 g/mol
LogP12.13
Rot. Bonds9

About N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide

N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide (PubChem CID 140534269) has the molecular formula C54H41N7O3S and a molecular weight of 868.04 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide
PubChem CID140534269
Molecular FormulaC54H41N7O3S
Molecular Weight868.04 g/mol
Exact Mass867.30
IUPAC NameN-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide
SMILESO=C(c1ccc2c(c1)nc(-c1cc3ccc(-c4ccccc4)cc3nn1)n2C1CCCCC1)N(c1nnc2cccc(-c3ccccc3)c2c1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C54H41N7O3S/c62-54(41-31-32-49-47(35-41)55-52(60(49)42-23-12-4-13-24-42)48-34-40-30-29-39(33-46(40)57-58-48)36-17-6-1-7-18-36)61(65(63,64)43-25-14-5-15-26-43)53-50(38-21-10-3-11-22-38)51-44(37-19-8-2-9-20-37)27-16-28-45(51)56-59-53/h1-3,5-11,14-22,25-35,42H,4,12-13,23-24H2
InChIKeyFEMFRLCJJOEUTA-UHFFFAOYSA-N
XLogP12.13
TPSA123.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.04
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(benzenesulfonyl)-1-cyclohexyl-N-(1-methyl-4-oxo-2-phenylquinolin-6-yl)-2-(2-methyl-4-oxo-1H-quinolin-6-yl)benzimidazole-5-carboxamide
CID 140534153
1-cyclohexyl-2-(2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 153153541
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
CID 6483203
2-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515901
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
2-[2-(2-bromophenyl)-4-methylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276090
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516004
1-cyclopentyl-2-(3-fluorophenyl)benzimidazole-5-carboxylic acid
CID 23515701
1-cyclohexyl-2-(8-methyl-2-phenylquinolin-6-yl)benzimidazole-5-carboxylic acid
CID 5276020
2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515533
2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23516010
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide (CID 140534269) is N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide is O=C(c1ccc2c(c1)nc(-c1cc3ccc(-c4ccccc4)cc3nn1)n2C1CCCCC1)N(c1nnc2cccc(-c3ccccc3)c2c1-c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide?
The InChIKey is FEMFRLCJJOEUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N7O3S/c62-54(41-31-32-49-47(35-41)55-52(60(49)42-23-12-4-13-24-42)48-34-40-30-29-39(33-46(40)57-58-48)36-17-6-1-7-18-36)61(65(63,64)43-25-14-5-15-26-43)53-50(38-21-10-3-11-22-38)51-44(37-19-8-2-9-20-37)27-16-28-45(51)56-59-53/h1-3,5-11,14-22,25-35,42H,4,12-13,23-24H2.
What are the key properties of N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide?
N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide has a molecular weight of 868.04 g/mol, XLogP of 12.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-cyclohexyl-N-(4,5-diphenylcinnolin-3-yl)-2-(7-phenylcinnolin-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 140534269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).