[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate

C21H24N2O5S — CID 5100821

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIInChI=1S/C21H24N2O5S/c1-23(2)29(26,27)17-10-5-9-16(13-17)21(25)28-14-20(24)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,13,19H,6,8,12,14H2,1-2H3,(H,22,24)
InChIKeyXNAWLNJBHIYRBJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.29
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 5100821) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID5100821
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIInChI=1S/C21H24N2O5S/c1-23(2)29(26,27)17-10-5-9-16(13-17)21(25)28-14-20(24)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,13,19H,6,8,12,14H2,1-2H3,(H,22,24)
InChIKeyXNAWLNJBHIYRBJ-UHFFFAOYSA-N
XLogP2.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{2-[(S)-2-Phenyl-2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetic acid benzyl ester
CID 10437250
[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2,3-Dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338163
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate (CID 5100821) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is XNAWLNJBHIYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-23(2)29(26,27)17-10-5-9-16(13-17)21(25)28-14-20(24)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,13,19H,6,8,12,14H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 5100821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).