(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C22H16ClNO5S — CID 57400292

IUPAC(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO5S/c23-19-10-8-18(9-11-19)22(25)21(14-16-6-12-20(13-7-16)24(26)27)30(28,29)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+
InChIKeyBJEQSCCVWTXGGT-KGENOOAVSA-N
MW441.89 g/mol
LogP5.09
Rot. Bonds7

About (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 57400292) has the molecular formula C22H16ClNO5S and a molecular weight of 441.89 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID57400292
Molecular FormulaC22H16ClNO5S
Molecular Weight441.89 g/mol
Exact Mass441.04
IUPAC Name(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO5S/c23-19-10-8-18(9-11-19)22(25)21(14-16-6-12-20(13-7-16)24(26)27)30(28,29)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+
InChIKeyBJEQSCCVWTXGGT-KGENOOAVSA-N
XLogP5.09
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 24959652
(E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52941786
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 52945443
(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 57402078
(2E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5377294
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 52947876
1-(3-{[(4-Chlorophenyl)sulfonyl]methyl}-4-nitrophenyl)-1-ethanone
CID 1479237
(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 57396860
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 57403848
2-(2-Chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one
CID 2820677
2-(4-Chlorobenzene-1-sulfonyl)-1-(4-nitrophenyl)ethan-1-one
CID 12342466
2-(Benzenesulfonyl)-1-(4-nitrophenyl)-3-phenylpropan-1-one
CID 16736490

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 57400292) is (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is BJEQSCCVWTXGGT-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16ClNO5S/c23-19-10-8-18(9-11-19)22(25)21(14-16-6-12-20(13-7-16)24(26)27)30(28,29)15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14+.
What are the key properties of (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 441.89 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 57400292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).