N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide

C32H30N4O2S — CID 57157802

IUPACN-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCCCc1nc2c(C)cc(N(C)S(=O)(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C32H30N4O2S/c1-4-10-31-34-32-23(2)19-27(35(3)39(37,38)28-12-6-5-7-13-28)20-30(32)36(31)22-24-15-17-25(18-16-24)29-14-9-8-11-26(29)21-33/h5-9,11-20H,4,10,22H2,1-3H3
InChIKeyQPJZIHKXOIGLTR-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.71
Rot. Bonds8

About N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide

N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 57157802) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID57157802
Molecular FormulaC32H30N4O2S
Molecular Weight534.69 g/mol
Exact Mass534.21
IUPAC NameN-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCCCc1nc2c(C)cc(N(C)S(=O)(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C32H30N4O2S/c1-4-10-31-34-32-23(2)19-27(35(3)39(37,38)28-12-6-5-7-13-28)20-30(32)36(31)22-24-15-17-25(18-16-24)29-14-9-8-11-26(29)21-33/h5-9,11-20H,4,10,22H2,1-3H3
InChIKeyQPJZIHKXOIGLTR-UHFFFAOYSA-N
XLogP6.71
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 54457601
2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 11191177
2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67732893
2-(2-cyanophenyl)-5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]benzonitrile
CID 68741725
methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732941
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
2-[4-[[6-[carbamoyl(pentyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70051522
2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19964827
5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 174463529

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 57157802) is N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide is CCCc1nc2c(C)cc(N(C)S(=O)(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is QPJZIHKXOIGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c1-4-10-31-34-32-23(2)19-27(35(3)39(37,38)28-12-6-5-7-13-28)20-30(32)36(31)22-24-15-17-25(18-16-24)29-14-9-8-11-26(29)21-33/h5-9,11-20H,4,10,22H2,1-3H3.
What are the key properties of N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide?
N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 534.69 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 57157802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).