ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate

C19H22N2O4S — CID 59893520

IUPACethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(Nc2ccc(S(=O)(=O)NC)cc2)cc1
InChIInChI=1S/C19H22N2O4S/c1-4-25-19(22)14(2)13-15-5-7-16(8-6-15)21-17-9-11-18(12-10-17)26(23,24)20-3/h5-13,20-21H,4H2,1-3H3/b14-13+
InChIKeyJIOVEIPBYWTJBK-BUHFOSPRSA-N
MW374.46 g/mol
LogP3.30
Rot. Bonds7

About ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate

ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate (PubChem CID 59893520) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
PubChem CID59893520
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(Nc2ccc(S(=O)(=O)NC)cc2)cc1
InChIInChI=1S/C19H22N2O4S/c1-4-25-19(22)14(2)13-15-5-7-16(8-6-15)21-17-9-11-18(12-10-17)26(23,24)20-3/h5-13,20-21H,4H2,1-3H3/b14-13+
InChIKeyJIOVEIPBYWTJBK-BUHFOSPRSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enamide
CID 22460082
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl (Z)-3-(4-methylphenyl)-2-[[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 12034641
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
CID 139784414
ethyl (2E,4E,6E)-7-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-6-methylhepta-2,4,6-trienoate
CID 11384927
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
CID 72747886
2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 66675687
ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate (CID 59893520) is ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(Nc2ccc(S(=O)(=O)NC)cc2)cc1.
What is the InChIKey of ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate?
The InChIKey is JIOVEIPBYWTJBK-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-4-25-19(22)14(2)13-15-5-7-16(8-6-15)21-17-9-11-18(12-10-17)26(23,24)20-3/h5-13,20-21H,4H2,1-3H3/b14-13+.
What are the key properties of ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate?
ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate has a molecular weight of 374.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[4-[4-(methylsulfamoyl)anilino]phenyl]prop-2-enoate is sourced from PubChem (CID 59893520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).