[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C21H22ClNO5S — CID 31634620

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C21H22ClNO5S/c1-23(2)29(26,27)17-9-10-19(22)18(12-17)21(25)28-13-20(24)16-8-7-14-5-3-4-6-15(14)11-16/h7-12H,3-6,13H2,1-2H3
InChIKeyBHDGSAFXBJNFAG-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.51
Rot. Bonds6

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 31634620) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID31634620
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C21H22ClNO5S/c1-23(2)29(26,27)17-9-10-19(22)18(12-17)21(25)28-13-20(24)16-8-7-14-5-3-4-6-15(14)11-16/h7-12H,3-6,13H2,1-2H3
InChIKeyBHDGSAFXBJNFAG-UHFFFAOYSA-N
XLogP3.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524424
(2-oxo-2-thiophen-2-ylethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524418
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648906
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 30788136
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823
(2-benzamido-2-oxoethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523778
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654403
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 31634620) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)CCCC3)c1.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is BHDGSAFXBJNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-23(2)29(26,27)17-9-10-19(22)18(12-17)21(25)28-13-20(24)16-8-7-14-5-3-4-6-15(14)11-16/h7-12H,3-6,13H2,1-2H3.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 435.93 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 31634620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).