[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C26H28N2O6S — CID 42988393

IUPAC[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H28N2O6S/c1-2-28(24-11-5-8-19-7-3-4-10-23(19)24)25(29)18-34-26(30)20-12-14-22(15-13-20)35(31,32)27-17-21-9-6-16-33-21/h3-5,7-8,10-15,21,27H,2,6,9,16-18H2,1H3
InChIKeyJNJVRPSHHOJAOK-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.51
Rot. Bonds9

About [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42988393) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42988393
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H28N2O6S/c1-2-28(24-11-5-8-19-7-3-4-10-23(19)24)25(29)18-34-26(30)20-12-14-22(15-13-20)35(31,32)27-17-21-9-6-16-33-21/h3-5,7-8,10-15,21,27H,2,6,9,16-18H2,1H3
InChIKeyJNJVRPSHHOJAOK-UHFFFAOYSA-N
XLogP3.51
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399
[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
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109060029
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
ethyl 2-[4-(oxolan-2-ylmethylsulfamoyl)phenoxy]acetate
CID 2943598
(2-amino-2-oxoethyl) 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976955
[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

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42988393) is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc2ccccc12.
What is the InChIKey of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is JNJVRPSHHOJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-2-28(24-11-5-8-19-7-3-4-10-23(19)24)25(29)18-34-26(30)20-12-14-22(15-13-20)35(31,32)27-17-21-9-6-16-33-21/h3-5,7-8,10-15,21,27H,2,6,9,16-18H2,1H3.
What are the key properties of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 496.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42988393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).