(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile

C22H17F3N2O3S — CID 142674873

IUPAC(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H17F3N2O3S/c1-15-12-17(13-19(14-26)31(28,29)18-8-4-3-5-9-18)16(2)27(15)20-10-6-7-11-21(20)30-22(23,24)25/h3-13H,1-2H3/b19-13+
InChIKeyJYGNBEAEYVQOHL-CPNJWEJPSA-N
MW446.45 g/mol
LogP5.33
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674873) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile
PubChem CID142674873
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H17F3N2O3S/c1-15-12-17(13-19(14-26)31(28,29)18-8-4-3-5-9-18)16(2)27(15)20-10-6-7-11-21(20)30-22(23,24)25/h3-13H,1-2H3/b19-13+
InChIKeyJYGNBEAEYVQOHL-CPNJWEJPSA-N
XLogP5.33
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674907
2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile
CID 142674899
(E)-2-(benzenesulfonyl)-3-[5-tert-butyl-2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674953
(E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 142674784
(E)-2-(benzenesulfonyl)-3-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674747
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
(E)-2-(benzenesulfonyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 970119
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)pyrrol-2-yl]prop-2-enenitrile
CID 142674700
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 142674873) is (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1OC(F)(F)F.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is JYGNBEAEYVQOHL-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-15-12-17(13-19(14-26)31(28,29)18-8-4-3-5-9-18)16(2)27(15)20-10-6-7-11-21(20)30-22(23,24)25/h3-13H,1-2H3/b19-13+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 446.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).