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

C17H17F3N2O3S — CID 67651757

IUPAC(Z)-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-SQFISAMPSA-N
MW386.40 g/mol
LogP3.04
Rot. Bonds5

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

(Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile (PubChem CID 67651757) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
PubChem CID67651757
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name(Z)-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-SQFISAMPSA-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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Related Compounds

2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 15461303
2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
CID 71039254
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142693091
[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070
(5-cyclopropyl-2,3-dihydro-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142685131
2-[1-carboxyethyl(methyl)sulfamoyl]-4-(trifluoromethyl)benzoic acid
CID 166431440
cyclopropyl-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 82262955
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
CID 172887933
2-cyano-3-(dimethylamino)-N-[2-fluoro-4-(trifluoromethyl)phenyl]but-2-enamide
CID 122640508

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile (CID 67651757) is (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The canonical SMILES for (Z)-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 (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
The InChIKey is XZXRUWTVUOUOBM-SQFISAMPSA-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 (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile?
(Z)-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 (Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile is sourced from PubChem (CID 67651757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).