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

C19H21NO7S — CID 75527644

IUPACmethyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO7S/c1-24-14-6-8-15(9-7-14)28(22,23)18(19(21)27-4)12-20-13-5-10-16(25-2)17(11-13)26-3/h5-12,20H,1-4H3/b18-12-
InChIKeyVCHMJZDAKVKHBJ-PDGQHHTCSA-N
MW407.44 g/mol
LogP2.61
Rot. Bonds8

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

methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate (PubChem CID 75527644) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
PubChem CID75527644
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Namemethyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO7S/c1-24-14-6-8-15(9-7-14)28(22,23)18(19(21)27-4)12-20-13-5-10-16(25-2)17(11-13)26-3/h5-12,20H,1-4H3/b18-12-
InChIKeyVCHMJZDAKVKHBJ-PDGQHHTCSA-N
XLogP2.61
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate (CID 75527644) is methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate is COC(=O)/C(=C/Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
The InChIKey is VCHMJZDAKVKHBJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-24-14-6-8-15(9-7-14)28(22,23)18(19(21)27-4)12-20-13-5-10-16(25-2)17(11-13)26-3/h5-12,20H,1-4H3/b18-12-.
What are the key properties of methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate has a molecular weight of 407.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 75527644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).