(Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one

C18H19NO4S — CID 1483446

IUPAC(Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-19(2)13-17(24(21,22)16-7-5-4-6-8-16)18(20)14-9-11-15(23-3)12-10-14/h4-13H,1-3H3/b17-13-
InChIKeyQUZGIPCTOCCRNL-LGMDPLHJSA-N
MW345.42 g/mol
LogP2.75
Rot. Bonds6

About (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one

(Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 1483446) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID1483446
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO4S/c1-19(2)13-17(24(21,22)16-7-5-4-6-8-16)18(20)14-9-11-15(23-3)12-10-14/h4-13H,1-3H3/b17-13-
InChIKeyQUZGIPCTOCCRNL-LGMDPLHJSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
Ethanone, 1-(4-(4-(methylsulfonyl)phenoxy)phenyl)-
CID 514879
(E)-3-(Dimethylamino)-1-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenoxy]prop-2-en-1-one
CID 139208380
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434
2,6-dimethyl-4-[2-(phenylsulfonyl)acetyl]phenyl N,N-dimethylcarbamate
CID 1486626
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
4-[(Z)-2-(Dimethylamino)-1-(4-methylsulfonylbenzoyl)vinyloxy]benzonitrile
CID 130303707
N,N-diethyl-2-methoxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonamide
CID 15727886
2-methoxy-N,N-dimethyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonamide
CID 44123766

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 1483446) is (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QUZGIPCTOCCRNL-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-19(2)13-17(24(21,22)16-7-5-4-6-8-16)18(20)14-9-11-15(23-3)12-10-14/h4-13H,1-3H3/b17-13-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 345.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 1483446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).