methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate

C17H16FNO4S — CID 53337294

IUPACmethyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H16FNO4S/c1-12-7-9-13(10-8-12)19-11-16(17(20)23-2)24(21,22)15-6-4-3-5-14(15)18/h3-11,19H,1-2H3/b16-11+
InChIKeyPXXIUQDNUBLJRI-LFIBNONCSA-N
MW349.38 g/mol
LogP3.03
Rot. Bonds5

About methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate

methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate (PubChem CID 53337294) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate
PubChem CID53337294
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Namemethyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H16FNO4S/c1-12-7-9-13(10-8-12)19-11-16(17(20)23-2)24(21,22)15-6-4-3-5-14(15)18/h3-11,19H,1-2H3/b16-11+
InChIKeyPXXIUQDNUBLJRI-LFIBNONCSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.03
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

(Z)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 53337308
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 75527587
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)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
CID 75527621
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl 2-(2,4-dimethylphenyl)sulfonyl-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 171145887

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate (CID 53337294) is methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate is COC(=O)/C(=C\Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1F.
What is the InChIKey of methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate?
The InChIKey is PXXIUQDNUBLJRI-LFIBNONCSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-12-7-9-13(10-8-12)19-11-16(17(20)23-2)24(21,22)15-6-4-3-5-14(15)18/h3-11,19H,1-2H3/b16-11+.
What are the key properties of methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate?
methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2-fluorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enoate is sourced from PubChem (CID 53337294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).