methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate

C18H19NO4S — CID 75527612

IUPACmethyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-4-8-15(9-5-13)19-12-17(18(20)23-3)24(21,22)16-10-6-14(2)7-11-16/h4-12,19H,1-3H3/b17-12-
InChIKeyDLPCIBHUNJMKHY-ATVHPVEESA-N
MW345.42 g/mol
LogP3.20
Rot. Bonds5

About methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate

methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate (PubChem CID 75527612) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
PubChem CID75527612
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-4-8-15(9-5-13)19-12-17(18(20)23-3)24(21,22)16-10-6-14(2)7-11-16/h4-12,19H,1-3H3/b17-12-
InChIKeyDLPCIBHUNJMKHY-ATVHPVEESA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.20
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 (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate
CID 53337294
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 (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 53337108
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
CID 6032543
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 102497085

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate (CID 75527612) is methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate is COC(=O)/C(=C/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate?
The InChIKey is DLPCIBHUNJMKHY-ATVHPVEESA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-4-8-15(9-5-13)19-12-17(18(20)23-3)24(21,22)16-10-6-14(2)7-11-16/h4-12,19H,1-3H3/b17-12-.
What are the key properties of methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate?
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 75527612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).