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

C32H28F3N3O3S — CID 162433886

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C32H28F3N3O3S/c1-3-42(40,41)27-15-7-22(8-16-27)19-30(39)36-26-13-9-24(10-14-26)31-37-28-17-4-21(2)18-29(28)38(31)20-23-5-11-25(12-6-23)32(33,34)35/h4-18H,3,19-20H2,1-2H3,(H,36,39)
InChIKeyFSPUONXQHNFISE-UHFFFAOYSA-N
MW591.66 g/mol
LogP7.05
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide (PubChem CID 162433886) has the molecular formula C32H28F3N3O3S and a molecular weight of 591.66 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide
PubChem CID162433886
Molecular FormulaC32H28F3N3O3S
Molecular Weight591.66 g/mol
Exact Mass591.18
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C32H28F3N3O3S/c1-3-42(40,41)27-15-7-22(8-16-27)19-30(39)36-26-13-9-24(10-14-26)31-37-28-17-4-21(2)18-29(28)38(31)20-23-5-11-25(12-6-23)32(33,34)35/h4-18H,3,19-20H2,1-2H3,(H,36,39)
InChIKeyFSPUONXQHNFISE-UHFFFAOYSA-N
XLogP7.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11227383
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CID 11273475
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CID 11296325
CID 11296325
CID 11342351
CID 11342351
CID 11421840
CID 11421840
CID 11433008
CID 11433008
CID 11456448
CID 11456448
CID 25165474
CID 25165474
CID 16030210
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CID 21879071
CID 21879071

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide (CID 162433886) is 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide?
The InChIKey is FSPUONXQHNFISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O3S/c1-3-42(40,41)27-15-7-22(8-16-27)19-30(39)36-26-13-9-24(10-14-26)31-37-28-17-4-21(2)18-29(28)38(31)20-23-5-11-25(12-6-23)32(33,34)35/h4-18H,3,19-20H2,1-2H3,(H,36,39).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide has a molecular weight of 591.66 g/mol, XLogP of 7.05, 8 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-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 162433886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).