N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

C28H31N3O3S — CID 66925925

IUPACN-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)c1cc(Cc2ccc(CCc3ccccc3)cc2)c2nc(C)[nH]c2c1
InChIInChI=1S/C28H31N3O3S/c1-3-4-16-35(33,34)31-28(32)25-18-24(27-26(19-25)29-20(2)30-27)17-23-14-12-22(13-15-23)11-10-21-8-6-5-7-9-21/h5-9,12-15,18-19H,3-4,10-11,16-17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCYEQNISRDSHVAW-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.11
Rot. Bonds10

About N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide

N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 66925925) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID66925925
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)c1cc(Cc2ccc(CCc3ccccc3)cc2)c2nc(C)[nH]c2c1
InChIInChI=1S/C28H31N3O3S/c1-3-4-16-35(33,34)31-28(32)25-18-24(27-26(19-25)29-20(2)30-27)17-23-14-12-22(13-15-23)11-10-21-8-6-5-7-9-21/h5-9,12-15,18-19H,3-4,10-11,16-17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCYEQNISRDSHVAW-UHFFFAOYSA-N
XLogP5.11
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (CID 66925925) is N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is CCCCS(=O)(=O)NC(=O)c1cc(Cc2ccc(CCc3ccccc3)cc2)c2nc(C)[nH]c2c1.
What is the InChIKey of N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is CYEQNISRDSHVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-4-16-35(33,34)31-28(32)25-18-24(27-26(19-25)29-20(2)30-27)17-23-14-12-22(13-15-23)11-10-21-8-6-5-7-9-21/h5-9,12-15,18-19H,3-4,10-11,16-17H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide?
N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfonyl-2-methyl-7-[[4-(2-phenylethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 66925925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).