(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

C22H25F3N2O2S — CID 142674711

IUPAC(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)cc(C(C)C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N2O2S/c1-14(2)20-12-16(11-17(13-26)30(28,29)21(4,5)6)15(3)27(20)19-10-8-7-9-18(19)22(23,24)25/h7-12,14H,1-6H3/b17-11+
InChIKeyHXNWHSNEIONQMO-GZTJUZNOSA-N
MW438.52 g/mol
LogP6.01
Rot. Bonds4

About (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile

(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (PubChem CID 142674711) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
PubChem CID142674711
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)cc(C(C)C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N2O2S/c1-14(2)20-12-16(11-17(13-26)30(28,29)21(4,5)6)15(3)27(20)19-10-8-7-9-18(19)22(23,24)25/h7-12,14H,1-6H3/b17-11+
InChIKeyHXNWHSNEIONQMO-GZTJUZNOSA-N
XLogP6.01
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 142674730
2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
CID 142674854
(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-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674747
(E)-2-(benzenesulfonyl)-3-[1-(2-methoxyphenyl)-2-methyl-5-propan-2-ylpyrrol-3-yl]prop-2-enenitrile
CID 142674907
(E)-2-(benzenesulfonyl)-3-[2-methyl-5-propan-2-yl-1-(2-propan-2-ylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 142674784
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-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674825
2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 4993542
(E)-2-(benzenesulfonyl)-3-[2,5-dimethyl-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674873
(E)-2-(piperidine-1-carbonyl)-3-[5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674917
(E)-2-cyano-N-ethyl-3-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-5-propan-2-ylpyrrol-3-yl]-N-methylprop-2-enamide
CID 142674705

Frequently Asked Questions

What is the IUPAC name of (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile (CID 142674711) is (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is Cc1c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)cc(C(C)C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
The InChIKey is HXNWHSNEIONQMO-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-14(2)20-12-16(11-17(13-26)30(28,29)21(4,5)6)15(3)27(20)19-10-8-7-9-18(19)22(23,24)25/h7-12,14H,1-6H3/b17-11+.
What are the key properties of (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile?
(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile has a molecular weight of 438.52 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 142674711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).