methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate

C18H17F2NO4S — CID 75527621

IUPACmethyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
SMILESCCc1ccc(S(=O)(=O)/C(=C\Nc2ccc(F)c(F)c2)C(=O)OC)cc1
InChIInChI=1S/C18H17F2NO4S/c1-3-12-4-7-14(8-5-12)26(23,24)17(18(22)25-2)11-21-13-6-9-15(19)16(20)10-13/h4-11,21H,3H2,1-2H3/b17-11-
InChIKeyLDTLVYKPLUEFMV-BOPFTXTBSA-N
MW381.40 g/mol
LogP3.43
Rot. Bonds6

About methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate

methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate (PubChem CID 75527621) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
PubChem CID75527621
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Namemethyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate
SMILESCCc1ccc(S(=O)(=O)/C(=C\Nc2ccc(F)c(F)c2)C(=O)OC)cc1
InChIInChI=1S/C18H17F2NO4S/c1-3-12-4-7-14(8-5-12)26(23,24)17(18(22)25-2)11-21-13-6-9-15(19)16(20)10-13/h4-11,21H,3H2,1-2H3/b17-11-
InChIKeyLDTLVYKPLUEFMV-BOPFTXTBSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylanilino)prop-2-enoate
CID 75527600
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 (Z)-3-(3,4-dimethoxyanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 75527644
methyl (Z)-3-(3,4-dimethoxyanilino)-2-(4-propan-2-ylphenyl)sulfonylprop-2-enoate
CID 75527634
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
(Z)-3-(4-ethylanilino)-2-(2-fluorophenyl)sulfonylprop-2-enenitrile
CID 98427388
N'-(3,4-difluorophenyl)sulfonyl-2-(4-ethylphenoxy)acetohydrazide
CID 8614849
methyl (E)-2-(4-chlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 75466392
N-(3,4-difluorophenyl)-2-(4-ethylphenoxy)ethanesulfonamide
CID 90518736

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate (CID 75527621) is methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate is CCc1ccc(S(=O)(=O)/C(=C\Nc2ccc(F)c(F)c2)C(=O)OC)cc1.
What is the InChIKey of methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate?
The InChIKey is LDTLVYKPLUEFMV-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-3-12-4-7-14(8-5-12)26(23,24)17(18(22)25-2)11-21-13-6-9-15(19)16(20)10-13/h4-11,21H,3H2,1-2H3/b17-11-.
What are the key properties of methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate?
methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate has a molecular weight of 381.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,4-difluoroanilino)-2-(4-ethylphenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 75527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).