[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H32N2O6S — CID 42988399

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCCCC1
InChIInChI=1S/C22H32N2O6S/c1-2-24(18-7-4-3-5-8-18)21(25)16-30-22(26)17-10-12-20(13-11-17)31(27,28)23-15-19-9-6-14-29-19/h10-13,18-19,23H,2-9,14-16H2,1H3
InChIKeyFXEOKWSUWHIBMT-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.48
Rot. Bonds9

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42988399) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42988399
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCCCC1
InChIInChI=1S/C22H32N2O6S/c1-2-24(18-7-4-3-5-8-18)21(25)16-30-22(26)17-10-12-20(13-11-17)31(27,28)23-15-19-9-6-14-29-19/h10-13,18-19,23H,2-9,14-16H2,1H3
InChIKeyFXEOKWSUWHIBMT-UHFFFAOYSA-N
XLogP2.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988393
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
ethyl 2-[4-(oxolan-2-ylmethylsulfamoyl)phenoxy]acetate
CID 2943598
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988389
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42988399) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is FXEOKWSUWHIBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-2-24(18-7-4-3-5-8-18)21(25)16-30-22(26)17-10-12-20(13-11-17)31(27,28)23-15-19-9-6-14-29-19/h10-13,18-19,23H,2-9,14-16H2,1H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 452.57 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).