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

C22H23ClN2O6S — CID 2379591

IUPAC[2-(cyclopropylamino)-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)NC2CC2)c1
InChIInChI=1S/C22H23ClN2O6S/c1-3-12-25(16-6-8-17(30-2)9-7-16)32(28,29)18-10-11-20(23)19(13-18)22(27)31-14-21(26)24-15-4-5-15/h3,6-11,13,15H,1,4-5,12,14H2,2H3,(H,24,26)
InChIKeyNGLBHGYTKOYSSG-UHFFFAOYSA-N
MW478.95 g/mol
LogP3.17
Rot. Bonds10

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

[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2379591) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2379591
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name[2-(cyclopropylamino)-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)NC2CC2)c1
InChIInChI=1S/C22H23ClN2O6S/c1-3-12-25(16-6-8-17(30-2)9-7-16)32(28,29)18-10-11-20(23)19(13-18)22(27)31-14-21(26)24-15-4-5-15/h3,6-11,13,15H,1,4-5,12,14H2,2H3,(H,24,26)
InChIKeyNGLBHGYTKOYSSG-UHFFFAOYSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-cyclopropylbenzamide
CID 2472408
2-chloro-6-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 3968655
2-chloro-N-(2-methoxyphenyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1356335
2-chloro-5-[(1,1-dioxidothiomorpholin-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
CID 1217079
2-chloro-N-(3-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2084185
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2089490
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2094813
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2118503
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 2395136
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432882

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 2379591) is [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-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)NC2CC2)c1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is NGLBHGYTKOYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-3-12-25(16-6-8-17(30-2)9-7-16)32(28,29)18-10-11-20(23)19(13-18)22(27)31-14-21(26)24-15-4-5-15/h3,6-11,13,15H,1,4-5,12,14H2,2H3,(H,24,26).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 478.95 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2379591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).