[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate

C18H17F2NO5S — CID 7536885

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H17F2NO5S/c1-2-8-21-27(24,25)14-5-3-4-13(9-14)18(23)26-11-17(22)12-6-7-15(19)16(20)10-12/h3-7,9-10,21H,2,8,11H2,1H3
InChIKeyMSGGPURTGBCPJP-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.69
Rot. Bonds8

About [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate (PubChem CID 7536885) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
PubChem CID7536885
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H17F2NO5S/c1-2-8-21-27(24,25)14-5-3-4-13(9-14)18(23)26-11-17(22)12-6-7-15(19)16(20)10-12/h3-7,9-10,21H,2,8,11H2,1H3
InChIKeyMSGGPURTGBCPJP-UHFFFAOYSA-N
XLogP2.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536992
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 9330312
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973749
3-(propylsulfamoyl)benzoic acid
CID 2442822
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537050
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate (CID 7536885) is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate is CCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
The InChIKey is MSGGPURTGBCPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-2-8-21-27(24,25)14-5-3-4-13(9-14)18(23)26-11-17(22)12-6-7-15(19)16(20)10-12/h3-7,9-10,21H,2,8,11H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate has a molecular weight of 397.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate is sourced from PubChem (CID 7536885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).