(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate

C10H11ClN2O5S — CID 22108582

IUPAC(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(N)=O
InChIInChI=1S/C10H11ClN2O5S/c1-5(9(12)14)18-10(15)7-4-6(19(13,16)17)2-3-8(7)11/h2-5H,1H3,(H2,12,14)(H2,13,16,17)
InChIKeyWQEJAWWZRKCUCE-UHFFFAOYSA-N
MW306.73 g/mol
LogP0.02
Rot. Bonds4

About (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate

(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate (PubChem CID 22108582) has the molecular formula C10H11ClN2O5S and a molecular weight of 306.73 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
PubChem CID22108582
Molecular FormulaC10H11ClN2O5S
Molecular Weight306.73 g/mol
Exact Mass306.01
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(N)=O
InChIInChI=1S/C10H11ClN2O5S/c1-5(9(12)14)18-10(15)7-4-6(19(13,16)17)2-3-8(7)11/h2-5H,1H3,(H2,12,14)(H2,13,16,17)
InChIKeyWQEJAWWZRKCUCE-UHFFFAOYSA-N
XLogP0.02
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599219
[(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
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993938
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993963
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42902648
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate (CID 22108582) is (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate is CC(OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate?
The InChIKey is WQEJAWWZRKCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5S/c1-5(9(12)14)18-10(15)7-4-6(19(13,16)17)2-3-8(7)11/h2-5H,1H3,(H2,12,14)(H2,13,16,17).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate?
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate has a molecular weight of 306.73 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 22108582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).