methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate

C17H17NO5S — CID 53337026

IUPACmethyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H17NO5S/c1-22-14-8-10-15(11-9-14)24(20,21)16(17(19)23-2)12-18-13-6-4-3-5-7-13/h3-12,18H,1-2H3/b16-12+
InChIKeyNAQSIFCHYAWMPF-FOWTUZBSSA-N
MW347.39 g/mol
LogP2.60
Rot. Bonds6

About methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate

methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate (PubChem CID 53337026) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
PubChem CID53337026
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namemethyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H17NO5S/c1-22-14-8-10-15(11-9-14)24(20,21)16(17(19)23-2)12-18-13-6-4-3-5-7-13/h3-12,18H,1-2H3/b16-12+
InChIKeyNAQSIFCHYAWMPF-FOWTUZBSSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.60
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

methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
CID 75527580
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
CID 1487291
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 75527587
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 75527634
(2E,4Z)-4-(benzenesulfonyl)-5-(4-methoxyanilino)penta-2,4-dienenitrile
CID 6080252
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate (CID 53337026) is methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate is COC(=O)/C(=C\Nc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
The InChIKey is NAQSIFCHYAWMPF-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-14-8-10-15(11-9-14)24(20,21)16(17(19)23-2)12-18-13-6-4-3-5-7-13/h3-12,18H,1-2H3/b16-12+.
What are the key properties of methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate?
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate has a molecular weight of 347.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 53337026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).