3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide

C29H28ClN3O3S — CID 70162792

IUPAC3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
SMILESCCCC=CS(=O)(=O)NC(=O)c1ccc2nc(C)n(C(C=Cc3ccccc3)c3ccccc3Cl)c2c1
InChIInChI=1S/C29H28ClN3O3S/c1-3-4-10-19-37(35,36)32-29(34)23-16-17-26-28(20-23)33(21(2)31-26)27(24-13-8-9-14-25(24)30)18-15-22-11-6-5-7-12-22/h5-20,27H,3-4H2,1-2H3,(H,32,34)
InChIKeyMCYMKASZVASTRQ-UHFFFAOYSA-N
MW534.08 g/mol
LogP6.67
Rot. Bonds9

About 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide

3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide (PubChem CID 70162792) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
PubChem CID70162792
Molecular FormulaC29H28ClN3O3S
Molecular Weight534.08 g/mol
Exact Mass533.15
IUPAC Name3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
SMILESCCCC=CS(=O)(=O)NC(=O)c1ccc2nc(C)n(C(C=Cc3ccccc3)c3ccccc3Cl)c2c1
InChIInChI=1S/C29H28ClN3O3S/c1-3-4-10-19-37(35,36)32-29(34)23-16-17-26-28(20-23)33(21(2)31-26)27(24-13-8-9-14-25(24)30)18-15-22-11-6-5-7-12-22/h5-20,27H,3-4H2,1-2H3,(H,32,34)
InChIKeyMCYMKASZVASTRQ-UHFFFAOYSA-N
XLogP6.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide (CID 70162792) is 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide is CCCC=CS(=O)(=O)NC(=O)c1ccc2nc(C)n(C(C=Cc3ccccc3)c3ccccc3Cl)c2c1.
What is the InChIKey of 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide?
The InChIKey is MCYMKASZVASTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-3-4-10-19-37(35,36)32-29(34)23-16-17-26-28(20-23)33(21(2)31-26)27(24-13-8-9-14-25(24)30)18-15-22-11-6-5-7-12-22/h5-20,27H,3-4H2,1-2H3,(H,32,34).
What are the key properties of 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide?
3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide has a molecular weight of 534.08 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 70162792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).