[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

C22H21ClN2O6S — CID 27952865

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C22H21ClN2O6S/c1-4-12-24-21(26)15-31-22(27)19-14-18(10-11-20(19)23)32(28,29)25(13-5-2)16-6-8-17(30-3)9-7-16/h1,5-11,14H,2,12-13,15H2,3H3,(H,24,26)
InChIKeyJSBLRVLUKGKXEE-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.64
Rot. Bonds10

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 27952865) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID27952865
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C22H21ClN2O6S/c1-4-12-24-21(26)15-31-22(27)19-14-18(10-11-20(19)23)32(28,29)25(13-5-2)16-6-8-17(30-3)9-7-16/h1,5-11,14H,2,12-13,15H2,3H3,(H,24,26)
InChIKeyJSBLRVLUKGKXEE-UHFFFAOYSA-N
XLogP2.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897023
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
2-chloro-N-cyclopropyl-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27537246
2-chloro-N-(cyclopentylmethyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 39211952
2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317
2-chloro-N-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27256751
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984668
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 27952865) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(OC)cc2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is JSBLRVLUKGKXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-4-12-24-21(26)15-31-22(27)19-14-18(10-11-20(19)23)32(28,29)25(13-5-2)16-6-8-17(30-3)9-7-16/h1,5-11,14H,2,12-13,15H2,3H3,(H,24,26).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 476.94 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 27952865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).