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

C25H24ClNO3S — CID 52940857

IUPAC(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNO3S/c1-18-4-6-20(7-5-18)17-31(29,30)24(25(28)21-10-12-22(26)13-11-21)16-19-8-14-23(15-9-19)27(2)3/h4-16H,17H2,1-3H3/b24-16+
InChIKeyYPCSXROJQDVEBR-LFVJCYFKSA-N
MW453.99 g/mol
LogP5.55
Rot. Bonds7

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

(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52940857) has the molecular formula C25H24ClNO3S and a molecular weight of 453.99 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID52940857
Molecular FormulaC25H24ClNO3S
Molecular Weight453.99 g/mol
Exact Mass453.12
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNO3S/c1-18-4-6-20(7-5-18)17-31(29,30)24(25(28)21-10-12-22(26)13-11-21)16-19-8-14-23(15-9-19)27(2)3/h4-16H,17H2,1-3H3/b24-16+
InChIKeyYPCSXROJQDVEBR-LFVJCYFKSA-N
XLogP5.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.55
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)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (CID 52940857) is (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is Cc1ccc(CS(=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)methylsulfonyl]prop-2-en-1-one?
The InChIKey is YPCSXROJQDVEBR-LFVJCYFKSA-N. The full InChI is InChI=1S/C25H24ClNO3S/c1-18-4-6-20(7-5-18)17-31(29,30)24(25(28)21-10-12-22(26)13-11-21)16-19-8-14-23(15-9-19)27(2)3/h4-16H,17H2,1-3H3/b24-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 453.99 g/mol, XLogP of 5.55, 7 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)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52940857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).