(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one

C24H22ClNO3S — CID 52949101

IUPAC(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO3S/c1-17-4-14-22(15-5-17)30(28,29)23(24(27)19-8-10-20(25)11-9-19)16-18-6-12-21(13-7-18)26(2)3/h4-16H,1-3H3/b23-16+
InChIKeyMGDPJLFLNCUKII-XQNSMLJCSA-N
MW439.96 g/mol
LogP5.41
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one (PubChem CID 52949101) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one
PubChem CID52949101
Molecular FormulaC24H22ClNO3S
Molecular Weight439.96 g/mol
Exact Mass439.10
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO3S/c1-17-4-14-22(15-5-17)30(28,29)23(24(27)19-8-10-20(25)11-9-19)16-18-6-12-21(13-7-18)26(2)3/h4-16H,1-3H3/b23-16+
InChIKeyMGDPJLFLNCUKII-XQNSMLJCSA-N
XLogP5.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one (CID 52949101) is (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The InChIKey is MGDPJLFLNCUKII-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H22ClNO3S/c1-17-4-14-22(15-5-17)30(28,29)23(24(27)19-8-10-20(25)11-9-19)16-18-6-12-21(13-7-18)26(2)3/h4-16H,1-3H3/b23-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one has a molecular weight of 439.96 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52949101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).