methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate

C18H18ClNO4S — CID 75527600

IUPACmethyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
SMILESCCc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO4S/c1-3-13-4-8-15(9-5-13)20-12-17(18(21)24-2)25(22,23)16-10-6-14(19)7-11-16/h4-12,20H,3H2,1-2H3/b17-12-
InChIKeyCHLIDSLGOWNQLG-ATVHPVEESA-N
MW379.87 g/mol
LogP3.80
Rot. Bonds6

About methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate

methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate (PubChem CID 75527600) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
PubChem CID75527600
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namemethyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
SMILESCCc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO4S/c1-3-13-4-8-15(9-5-13)20-12-17(18(21)24-2)25(22,23)16-10-6-14(19)7-11-16/h4-12,20H,3H2,1-2H3/b17-12-
InChIKeyCHLIDSLGOWNQLG-ATVHPVEESA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
CID 75527580
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 75527634
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
(E)-3-(4-chlorophenyl)sulfonyl-4-(pyrimidin-2-ylamino)but-3-en-2-one
CID 2819339
methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate
CID 143442897

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate (CID 75527600) is methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate is CCc1ccc(N/C=C(/C(=O)OC)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate?
The InChIKey is CHLIDSLGOWNQLG-ATVHPVEESA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-3-13-4-8-15(9-5-13)20-12-17(18(21)24-2)25(22,23)16-10-6-14(19)7-11-16/h4-12,20H,3H2,1-2H3/b17-12-.
What are the key properties of methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate?
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate has a molecular weight of 379.87 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate is sourced from PubChem (CID 75527600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).