(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one

C18H19NO5S — CID 51045845

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H19NO5S/c1-23-17-9-4-13(12-18(17)24-2)16(20)10-11-19-14-5-7-15(8-6-14)25(3,21)22/h4-12,19H,1-3H3/b11-10+
InChIKeyGHPQYIYTFORWKT-ZHACJKMWSA-N
MW361.42 g/mol
LogP2.92
Rot. Bonds7

About (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one (PubChem CID 51045845) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
PubChem CID51045845
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H19NO5S/c1-23-17-9-4-13(12-18(17)24-2)16(20)10-11-19-14-5-7-15(8-6-14)25(3,21)22/h4-12,19H,1-3H3/b11-10+
InChIKeyGHPQYIYTFORWKT-ZHACJKMWSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
CID 51045846
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
CID 132530760
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
CID 103233941
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 988320
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one (CID 51045845) is (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one?
The InChIKey is GHPQYIYTFORWKT-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-17-9-4-13(12-18(17)24-2)16(20)10-11-19-14-5-7-15(8-6-14)25(3,21)22/h4-12,19H,1-3H3/b11-10+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one has a molecular weight of 361.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).