(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile

C17H17F3N2O3S — CID 10992662

IUPAC(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESCN(C)/C(=C(\C#N)C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C1CC1
InChIInChI=1S/C17H17F3N2O3S/c1-22(2)15(10-4-5-10)13(9-21)16(23)12-7-6-11(17(18,19)20)8-14(12)26(3,24)25/h6-8,10H,4-5H2,1-3H3/b15-13+
InChIKeyXZXRUWTVUOUOBM-FYWRMAATSA-N
MW386.40 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile

(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile (PubChem CID 10992662) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
PubChem CID10992662
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILESCN(C)/C(=C(\C#N)C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C1CC1
InChIInChI=1S/C17H17F3N2O3S/c1-22(2)15(10-4-5-10)13(9-21)16(23)12-7-6-11(17(18,19)20)8-14(12)26(3,24)25/h6-8,10H,4-5H2,1-3H3/b15-13+
InChIKeyXZXRUWTVUOUOBM-FYWRMAATSA-N
XLogP3.04
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The IUPAC name of (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile (CID 10992662) is (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile is CN(C)/C(=C(\C#N)C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O)C1CC1.
What is the InChIKey of (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The InChIKey is XZXRUWTVUOUOBM-FYWRMAATSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-22(2)15(10-4-5-10)13(9-21)16(23)12-7-6-11(17(18,19)20)8-14(12)26(3,24)25/h6-8,10H,4-5H2,1-3H3/b15-13+.
What are the key properties of (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
(E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile has a molecular weight of 386.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 10992662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).