N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C31H29N3O3S — CID 162433837

IUPACN-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-3-38(36,37)27-16-10-23(11-17-27)20-30(35)32-26-14-12-25(13-15-26)31-33-28-18-9-22(2)19-29(28)34(31)21-24-7-5-4-6-8-24/h4-19H,3,20-21H2,1-2H3,(H,32,35)
InChIKeyPXKGAFJOPITKIG-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.03
Rot. Bonds8

About N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 162433837) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID162433837
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC NameN-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-3-38(36,37)27-16-10-23(11-17-27)20-30(35)32-26-14-12-25(13-15-26)31-33-28-18-9-22(2)19-29(28)34(31)21-24-7-5-4-6-8-24/h4-19H,3,20-21H2,1-2H3,(H,32,35)
InChIKeyPXKGAFJOPITKIG-UHFFFAOYSA-N
XLogP6.03
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 162433837) is N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is PXKGAFJOPITKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-3-38(36,37)27-16-10-23(11-17-27)20-30(35)32-26-14-12-25(13-15-26)31-33-28-18-9-22(2)19-29(28)34(31)21-24-7-5-4-6-8-24/h4-19H,3,20-21H2,1-2H3,(H,32,35).
What are the key properties of N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 523.66 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzyl-6-methylbenzimidazol-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 162433837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).