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

C32H31N3O3S — CID 162433909

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31N3O3S/c1-3-39(37,38)28-16-10-25(11-17-28)22-31(36)33-27-14-12-26(13-15-27)32-34-29-18-9-23(2)21-30(29)35(32)20-19-24-7-5-4-6-8-24/h4-18,21H,3,19-20,22H2,1-2H3,(H,33,36)
InChIKeyQTLHFYIJSPFFLR-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.23
Rot. Bonds9

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

2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide (PubChem CID 162433909) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide
PubChem CID162433909
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31N3O3S/c1-3-39(37,38)28-16-10-25(11-17-28)22-31(36)33-27-14-12-26(13-15-27)32-34-29-18-9-23(2)21-30(29)35(32)20-19-24-7-5-4-6-8-24/h4-18,21H,3,19-20,22H2,1-2H3,(H,33,36)
InChIKeyQTLHFYIJSPFFLR-UHFFFAOYSA-N
XLogP6.23
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide (CID 162433909) is 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide?
The InChIKey is QTLHFYIJSPFFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-3-39(37,38)28-16-10-25(11-17-28)22-31(36)33-27-14-12-26(13-15-27)32-34-29-18-9-23(2)21-30(29)35(32)20-19-24-7-5-4-6-8-24/h4-18,21H,3,19-20,22H2,1-2H3,(H,33,36).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide has a molecular weight of 537.69 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-(2-phenylethyl)benzimidazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 162433909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).