[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate

C18H17ClN2O6S — CID 16568901

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H17ClN2O6S/c1-2-17(23)21-13-6-3-11(4-7-13)15(22)10-27-18(24)12-5-8-14(19)16(9-12)28(20,25)26/h3-9H,2,10H2,1H3,(H,21,23)(H2,20,25,26)
InChIKeyLZHOAXLOBUAWIB-UHFFFAOYSA-N
MW424.86 g/mol
LogP2.38
Rot. Bonds7

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 16568901) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID16568901
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H17ClN2O6S/c1-2-17(23)21-13-6-3-11(4-7-13)15(22)10-27-18(24)12-5-8-14(19)16(9-12)28(20,25)26/h3-9H,2,10H2,1H3,(H,21,23)(H2,20,25,26)
InChIKeyLZHOAXLOBUAWIB-UHFFFAOYSA-N
XLogP2.38
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568897
[2-(4-benzamidophenyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16569415
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16598073
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 27011600
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate (CID 16568901) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is LZHOAXLOBUAWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c1-2-17(23)21-13-6-3-11(4-7-13)15(22)10-27-18(24)12-5-8-14(19)16(9-12)28(20,25)26/h3-9H,2,10H2,1H3,(H,21,23)(H2,20,25,26).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 424.86 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 16568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).