methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate

C21H25NO6S — CID 75527634

IUPACmethyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25NO6S/c1-14(2)15-6-9-17(10-7-15)29(24,25)20(21(23)28-5)13-22-16-8-11-18(26-3)19(12-16)27-4/h6-14,22H,1-5H3/b20-13-
InChIKeyVCJKELWUWYMHLJ-MOSHPQCFSA-N
MW419.50 g/mol
LogP3.73
Rot. Bonds8

About methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate

methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate (PubChem CID 75527634) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
PubChem CID75527634
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Namemethyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H25NO6S/c1-14(2)15-6-9-17(10-7-15)29(24,25)20(21(23)28-5)13-22-16-8-11-18(26-3)19(12-16)27-4/h6-14,22H,1-5H3/b20-13-
InChIKeyVCJKELWUWYMHLJ-MOSHPQCFSA-N
XLogP3.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
methyl (E)-3-(4-ethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 53337108
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
N-(3-hydroxy-4-methoxyphenyl)-4-propan-2-ylbenzenesulfonamide
CID 8518583
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
4-butan-2-yl-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 22202165

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate (CID 75527634) is methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate is COC(=O)/C(=C/Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
The InChIKey is VCJKELWUWYMHLJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14(2)15-6-9-17(10-7-15)29(24,25)20(21(23)28-5)13-22-16-8-11-18(26-3)19(12-16)27-4/h6-14,22H,1-5H3/b20-13-.
What are the key properties of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate?
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate has a molecular weight of 419.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 75527634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).