[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C21H25ClN2O6S — CID 2614350

IUPAC[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1Cl
InChIInChI=1S/C21H25ClN2O6S/c1-4-5-12-23-20(25)14-30-21(26)16-13-15(10-11-17(16)22)31(27,28)24(2)18-8-6-7-9-19(18)29-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyWAVXFCVKGUHYJV-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.25
Rot. Bonds10

About [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2614350) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2614350
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1Cl
InChIInChI=1S/C21H25ClN2O6S/c1-4-5-12-23-20(25)14-30-21(26)16-13-15(10-11-17(16)22)31(27,28)24(2)18-8-6-7-9-19(18)29-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyWAVXFCVKGUHYJV-UHFFFAOYSA-N
XLogP3.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2368499
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665636
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665635
N-(2-acetamidoethyl)-2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 26655839
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984668
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3254854
[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970
N-hexyl-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 8886328
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
2-chloro-N-(furan-2-ylmethyl)-5-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2565072
(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 16569078
(2-methoxyphenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878752

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2614350) is [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is CCCCNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1Cl.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is WAVXFCVKGUHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-4-5-12-23-20(25)14-30-21(26)16-13-15(10-11-17(16)22)31(27,28)24(2)18-8-6-7-9-19(18)29-3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 468.96 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2614350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).