methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate

C16H13F2NO4S — CID 97032841

IUPACmethyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13F2NO4S/c1-23-16(20)15(24(21,22)12-5-3-2-4-6-12)10-19-11-7-8-13(17)14(18)9-11/h2-10,19H,1H3/b15-10+
InChIKeyRUSPWVJYPXEISV-XNTDXEJSSA-N
MW353.35 g/mol
LogP2.87
Rot. Bonds5

About methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate

methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate (PubChem CID 97032841) has the molecular formula C16H13F2NO4S and a molecular weight of 353.35 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
PubChem CID97032841
Molecular FormulaC16H13F2NO4S
Molecular Weight353.35 g/mol
Exact Mass353.05
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13F2NO4S/c1-23-16(20)15(24(21,22)12-5-3-2-4-6-12)10-19-11-7-8-13(17)14(18)9-11/h2-10,19H,1H3/b15-10+
InChIKeyRUSPWVJYPXEISV-XNTDXEJSSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.87
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 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 (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 75527634
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
CID 75527580
(Z)-4-(4-acetylanilino)-3-(benzenesulfonyl)but-3-en-2-one
CID 6032543
methyl 4-(benzenesulfonyl)-5-(4-fluoroanilino)penta-2,4-dienoate
CID 3313953
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate (CID 97032841) is methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate is COC(=O)/C(=C\Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate?
The InChIKey is RUSPWVJYPXEISV-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H13F2NO4S/c1-23-16(20)15(24(21,22)12-5-3-2-4-6-12)10-19-11-7-8-13(17)14(18)9-11/h2-10,19H,1H3/b15-10+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate?
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate has a molecular weight of 353.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate is sourced from PubChem (CID 97032841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).