(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H18F3NO3S — CID 6282838

IUPAC(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H18F3NO3S/c1-23(2)12-17(27(25,26)13-14-7-4-3-5-8-14)18(24)15-9-6-10-16(11-15)19(20,21)22/h3-12H,13H2,1-2H3/b17-12-
InChIKeyWEOGQVJYUSLLLY-ATVHPVEESA-N
MW397.42 g/mol
LogP3.91
Rot. Bonds6

About (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6282838) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6282838
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H18F3NO3S/c1-23(2)12-17(27(25,26)13-14-7-4-3-5-8-14)18(24)15-9-6-10-16(11-15)19(20,21)22/h3-12H,13H2,1-2H3/b17-12-
InChIKeyWEOGQVJYUSLLLY-ATVHPVEESA-N
XLogP3.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6282838) is (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CN(C)/C=C(/C(=O)c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WEOGQVJYUSLLLY-ATVHPVEESA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-23(2)12-17(27(25,26)13-14-7-4-3-5-8-14)18(24)15-9-6-10-16(11-15)19(20,21)22/h3-12H,13H2,1-2H3/b17-12-.
What are the key properties of (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 397.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzylsulfonyl-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6282838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).