[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H33ClN2O6S — CID 46607854

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C22H33ClN2O6S/c1-15(2)6-4-7-16(3)25-21(26)14-31-22(27)17-9-10-19(23)20(12-17)32(28,29)24-13-18-8-5-11-30-18/h9-10,12,15-16,18,24H,4-8,11,13-14H2,1-3H3,(H,25,26)
InChIKeySJJSPBQYAMQSAE-UHFFFAOYSA-N
MW489.03 g/mol
LogP3.29
Rot. Bonds12

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 46607854) has the molecular formula C22H33ClN2O6S and a molecular weight of 489.03 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID46607854
Molecular FormulaC22H33ClN2O6S
Molecular Weight489.03 g/mol
Exact Mass488.17
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C22H33ClN2O6S/c1-15(2)6-4-7-16(3)25-21(26)14-31-22(27)17-9-10-19(23)20(12-17)32(28,29)24-13-18-8-5-11-30-18/h9-10,12,15-16,18,24H,4-8,11,13-14H2,1-3H3,(H,25,26)
InChIKeySJJSPBQYAMQSAE-UHFFFAOYSA-N
XLogP3.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.03
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55311352
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42990518
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55422049
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 46607854) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is CC(C)CCCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is SJJSPBQYAMQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O6S/c1-15(2)6-4-7-16(3)25-21(26)14-31-22(27)17-9-10-19(23)20(12-17)32(28,29)24-13-18-8-5-11-30-18/h9-10,12,15-16,18,24H,4-8,11,13-14H2,1-3H3,(H,25,26).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 489.03 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 46607854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).