2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide

C30H28N4O3S — CID 162433864

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3cccnc3)cc2)cc1
InChIInChI=1S/C30H28N4O3S/c1-3-38(36,37)26-13-7-22(8-14-26)18-29(35)32-25-11-9-24(10-12-25)30-33-27-15-6-21(2)17-28(27)34(30)20-23-5-4-16-31-19-23/h4-17,19H,3,18,20H2,1-2H3,(H,32,35)
InChIKeyCUXVVBIQHKMATI-UHFFFAOYSA-N
MW524.65 g/mol
LogP5.43
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide (PubChem CID 162433864) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide
PubChem CID162433864
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3cccnc3)cc2)cc1
InChIInChI=1S/C30H28N4O3S/c1-3-38(36,37)26-13-7-22(8-14-26)18-29(35)32-25-11-9-24(10-12-25)30-33-27-15-6-21(2)17-28(27)34(30)20-23-5-4-16-31-19-23/h4-17,19H,3,18,20H2,1-2H3,(H,32,35)
InChIKeyCUXVVBIQHKMATI-UHFFFAOYSA-N
XLogP5.43
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide (CID 162433864) is 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3cccnc3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide?
The InChIKey is CUXVVBIQHKMATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-3-38(36,37)26-13-7-22(8-14-26)18-29(35)32-25-11-9-24(10-12-25)30-33-27-15-6-21(2)17-28(27)34(30)20-23-5-4-16-31-19-23/h4-17,19H,3,18,20H2,1-2H3,(H,32,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide has a molecular weight of 524.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(pyridin-3-ylmethyl)benzimidazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 162433864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).