[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H25ClN2O6S — CID 42979910

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C22H25ClN2O6S/c1-2-15-5-8-17(9-6-15)25-21(26)14-31-22(27)16-7-10-19(23)20(12-16)32(28,29)24-13-18-4-3-11-30-18/h5-10,12,18,24H,2-4,11,13-14H2,1H3,(H,25,26)
InChIKeyXUQVBXNAKUXYSC-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.16
Rot. Bonds9

About [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42979910) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42979910
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C22H25ClN2O6S/c1-2-15-5-8-17(9-6-15)25-21(26)14-31-22(27)16-7-10-19(23)20(12-16)32(28,29)24-13-18-4-3-11-30-18/h5-10,12,18,24H,2-4,11,13-14H2,1H3,(H,25,26)
InChIKeyXUQVBXNAKUXYSC-UHFFFAOYSA-N
XLogP3.16
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55311352
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
CID 25040907
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55476140
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42990518
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42981628
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42979910) is [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is XUQVBXNAKUXYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-2-15-5-8-17(9-6-15)25-21(26)14-31-22(27)16-7-10-19(23)20(12-16)32(28,29)24-13-18-4-3-11-30-18/h5-10,12,18,24H,2-4,11,13-14H2,1H3,(H,25,26).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 480.97 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42979910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).