2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H23F3N2O4S — CID 71285823

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-n3cccc3)c2)cc1
InChIInChI=1S/C27H23F3N2O4S/c1-2-37(34,35)21-12-9-19(10-13-21)17-26(33)31-20-11-14-22(24(18-20)32-15-5-6-16-32)23-7-3-4-8-25(23)36-27(28,29)30/h3-16,18H,2,17H2,1H3,(H,31,33)
InChIKeyTZMWEYMRJKOYCW-UHFFFAOYSA-N
MW528.55 g/mol
LogP6.02
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71285823) has the molecular formula C27H23F3N2O4S and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71285823
Molecular FormulaC27H23F3N2O4S
Molecular Weight528.55 g/mol
Exact Mass528.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-n3cccc3)c2)cc1
InChIInChI=1S/C27H23F3N2O4S/c1-2-37(34,35)21-12-9-19(10-13-21)17-26(33)31-20-11-14-22(24(18-20)32-15-5-6-16-32)23-7-3-4-8-25(23)36-27(28,29)30/h3-16,18H,2,17H2,1H3,(H,31,33)
InChIKeyTZMWEYMRJKOYCW-UHFFFAOYSA-N
XLogP6.02
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 56.02
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-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71285823) is 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-n3cccc3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is TZMWEYMRJKOYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S/c1-2-37(34,35)21-12-9-19(10-13-21)17-26(33)31-20-11-14-22(24(18-20)32-15-5-6-16-32)23-7-3-4-8-25(23)36-27(28,29)30/h3-16,18H,2,17H2,1H3,(H,31,33).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 528.55 g/mol, XLogP of 6.02, 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-[3-pyrrol-1-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71285823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).