[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate

C21H23ClN2O7S — CID 3924121

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(OC)c1
InChIInChI=1S/C21H23ClN2O7S/c1-24(2)32(27,28)19-11-15(7-9-17(19)22)23-20(25)13-31-21(26)10-6-14-5-8-16(29-3)12-18(14)30-4/h5-12H,13H2,1-4H3,(H,23,25)
InChIKeyOLIDVDIVJPGMNP-UHFFFAOYSA-N
MW482.94 g/mol
LogP2.80
Rot. Bonds9

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 3924121) has the molecular formula C21H23ClN2O7S and a molecular weight of 482.94 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID3924121
Molecular FormulaC21H23ClN2O7S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(OC)c1
InChIInChI=1S/C21H23ClN2O7S/c1-24(2)32(27,28)19-11-15(7-9-17(19)22)23-20(25)13-31-21(26)10-6-14-5-8-16(29-3)12-18(14)30-4/h5-12H,13H2,1-4H3,(H,23,25)
InChIKeyOLIDVDIVJPGMNP-UHFFFAOYSA-N
XLogP2.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4046360
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3907126
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014793
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 5003925
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286785
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2348328
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42965162
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 3924121) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(OC)c1.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is OLIDVDIVJPGMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7S/c1-24(2)32(27,28)19-11-15(7-9-17(19)22)23-20(25)13-31-21(26)10-6-14-5-8-16(29-3)12-18(14)30-4/h5-12H,13H2,1-4H3,(H,23,25).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 482.94 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3924121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).