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

C32H30FN3O3S — CID 162433856

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H30FN3O3S/c1-3-40(38,39)28-15-7-24(8-16-28)21-31(37)34-27-13-9-25(10-14-27)32-35-29-17-4-22(2)20-30(29)36(32)19-18-23-5-11-26(33)12-6-23/h4-17,20H,3,18-19,21H2,1-2H3,(H,34,37)
InChIKeyCNNGXFKOCHDWIE-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.37
Rot. Bonds9

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

2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide (PubChem CID 162433856) has the molecular formula C32H30FN3O3S and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide
PubChem CID162433856
Molecular FormulaC32H30FN3O3S
Molecular Weight555.68 g/mol
Exact Mass555.20
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C32H30FN3O3S/c1-3-40(38,39)28-15-7-24(8-16-28)21-31(37)34-27-13-9-25(10-14-27)32-35-29-17-4-22(2)20-30(29)36(32)19-18-23-5-11-26(33)12-6-23/h4-17,20H,3,18-19,21H2,1-2H3,(H,34,37)
InChIKeyCNNGXFKOCHDWIE-UHFFFAOYSA-N
XLogP6.37
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.37
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-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide (CID 162433856) is 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide?
The InChIKey is CNNGXFKOCHDWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O3S/c1-3-40(38,39)28-15-7-24(8-16-28)21-31(37)34-27-13-9-25(10-14-27)32-35-29-17-4-22(2)20-30(29)36(32)19-18-23-5-11-26(33)12-6-23/h4-17,20H,3,18-19,21H2,1-2H3,(H,34,37).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide has a molecular weight of 555.68 g/mol, XLogP of 6.37, 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-[1-[2-(4-fluorophenyl)ethyl]-6-methylbenzimidazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 162433856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).