[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

C21H23ClN2O6S — CID 16537435

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C)c1
InChIInChI=1S/C21H23ClN2O6S/c1-5-12-24(15-6-8-16(29-4)9-7-15)31(27,28)17-10-11-19(22)18(13-17)21(26)30-14-20(25)23(2)3/h5-11,13H,1,12,14H2,2-4H3
InChIKeySVADURJQLHDLSO-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.97
Rot. Bonds9

About [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 16537435) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID16537435
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C)c1
InChIInChI=1S/C21H23ClN2O6S/c1-5-12-24(15-6-8-16(29-4)9-7-15)31(27,28)17-10-11-19(22)18(13-17)21(26)30-14-20(25)23(2)3/h5-11,13H,1,12,14H2,2-4H3
InChIKeySVADURJQLHDLSO-UHFFFAOYSA-N
XLogP2.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
2-chloro-N-cyclopropyl-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27537246
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2466330
2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897023
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
ethyl 2-[[2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415154
2-chloro-N-(cyclopentylmethyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 39211952
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 16537435) is [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)C)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is SVADURJQLHDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-5-12-24(15-6-8-16(29-4)9-7-15)31(27,28)17-10-11-19(22)18(13-17)21(26)30-14-20(25)23(2)3/h5-11,13H,1,12,14H2,2-4H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 466.94 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 16537435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).