1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate

C12H16ClNO5S — CID 103491260

IUPAC1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-3-18-7-8(2)19-12(15)10-6-9(20(14,16)17)4-5-11(10)13/h4-6,8H,3,7H2,1-2H3,(H2,14,16,17)
InChIKeyLIYSOAGQHLCJIS-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.57
Rot. Bonds6

About 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate

1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate (PubChem CID 103491260) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
PubChem CID103491260
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-3-18-7-8(2)19-12(15)10-6-9(20(14,16)17)4-5-11(10)13/h4-6,8H,3,7H2,1-2H3,(H2,14,16,17)
InChIKeyLIYSOAGQHLCJIS-UHFFFAOYSA-N
XLogP1.57
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
CID 103491207
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993963

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate (CID 103491260) is 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate is CCOCC(C)OC(=O)c1cc(S(N)(=O)=O)ccc1Cl.
What is the InChIKey of 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate?
The InChIKey is LIYSOAGQHLCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-3-18-7-8(2)19-12(15)10-6-9(20(14,16)17)4-5-11(10)13/h4-6,8H,3,7H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate?
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate has a molecular weight of 321.78 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 103491260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).