[1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate

C28H21F6NO4S — CID 139252323

IUPAC[1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H21F6NO4S/c1-17-3-13-23(14-4-17)40(37,38)35-15-24(19-5-9-21(10-6-19)27(29,30)31)26(25(35)16-39-18(2)36)20-7-11-22(12-8-20)28(32,33)34/h3-15H,16H2,1-2H3
InChIKeyACIGRQRVAITFDH-UHFFFAOYSA-N
MW581.53 g/mol
LogP7.47
Rot. Bonds6

About [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate

[1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate (PubChem CID 139252323) has the molecular formula C28H21F6NO4S and a molecular weight of 581.53 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate
PubChem CID139252323
Molecular FormulaC28H21F6NO4S
Molecular Weight581.53 g/mol
Exact Mass581.11
IUPAC Name[1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)cn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H21F6NO4S/c1-17-3-13-23(14-4-17)40(37,38)35-15-24(19-5-9-21(10-6-19)27(29,30)31)26(25(35)16-39-18(2)36)20-7-11-22(12-8-20)28(32,33)34/h3-15H,16H2,1-2H3
InChIKeyACIGRQRVAITFDH-UHFFFAOYSA-N
XLogP7.47
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.53
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-{1-[1-(2-Methoxyethyl)-1H-pyrrol-2-yl]-2,2,2-trifluoro-1-methoxyethyl}-phenyl)-N-methyl-benzenesulfonamide
CID 22042635
N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide
CID 22042622
[4,5,6,7-Tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
CID 15584728
[3,4-Diphenyl-1-(trifluoromethylsulfonyl)pyrrol-2-yl]methyl acetate
CID 139252306
[3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate
CID 139252326
ethyl 3-[2-ethyl-5-(trifluoromethyl)phenyl]-1-(phenylsulfonyl)-1H-pyrrole-2-carboxylate
CID 90034380
N-[[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]benzenesulfonamide
CID 90911737
Benzyl 1-(4-methylphenyl)sulfonyl-4-[4-[phenyl(trifluoromethyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 91192597
N-[[4-[2,2,2-trifluoro-1-methoxy-1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]phenyl]methyl]benzenesulfonamide
CID 91482061
ethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-1-(phenylsulfonyl)-1H-pyrrole-2-carboxylate
CID 118129373
methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate
CID 138470146
[6-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
CID 155667512

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate (CID 139252323) is [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate is CC(=O)OCc1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)cn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate?
The InChIKey is ACIGRQRVAITFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6NO4S/c1-17-3-13-23(14-4-17)40(37,38)35-15-24(19-5-9-21(10-6-19)27(29,30)31)26(25(35)16-39-18(2)36)20-7-11-22(12-8-20)28(32,33)34/h3-15H,16H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate?
[1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate has a molecular weight of 581.53 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-3,4-bis[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl acetate is sourced from PubChem (CID 139252323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).