2-ethylbutyl 4-chloro-3-sulfamoylbenzoate

C13H18ClNO4S — CID 114208715

IUPAC2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
SMILESCCC(CC)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-9(4-2)8-19-13(16)10-5-6-11(14)12(7-10)20(15,17)18/h5-7,9H,3-4,8H2,1-2H3,(H2,15,17,18)
InChIKeyAQHSIXCFFIKHPU-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.58
Rot. Bonds6

About 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate

2-ethylbutyl 4-chloro-3-sulfamoylbenzoate (PubChem CID 114208715) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
PubChem CID114208715
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
SMILESCCC(CC)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18ClNO4S/c1-3-9(4-2)8-19-13(16)10-5-6-11(14)12(7-10)20(15,17)18/h5-7,9H,3-4,8H2,1-2H3,(H2,15,17,18)
InChIKeyAQHSIXCFFIKHPU-UHFFFAOYSA-N
XLogP2.58
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 27011600
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
CID 2682456
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
(3-methyl-1,2-oxazol-5-yl)methyl 4-chloro-3-sulfamoylbenzoate
CID 32709670
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615149
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate (CID 114208715) is 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate is CCC(CC)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate?
The InChIKey is AQHSIXCFFIKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-3-9(4-2)8-19-13(16)10-5-6-11(14)12(7-10)20(15,17)18/h5-7,9H,3-4,8H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate?
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate has a molecular weight of 319.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 114208715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).