[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C17H17ClN2O5S — CID 7993898

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(16(21)20-10-12-5-3-2-4-6-12)25-17(22)14-9-13(26(19,23)24)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m1/s1
InChIKeyTYGPRSGIONRVDY-LLVKDONJSA-N
MW396.85 g/mol
LogP1.85
Rot. Bonds6

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993898) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993898
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(16(21)20-10-12-5-3-2-4-6-12)25-17(22)14-9-13(26(19,23)24)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m1/s1
InChIKeyTYGPRSGIONRVDY-LLVKDONJSA-N
XLogP1.85
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
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[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
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[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
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[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
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[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
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[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993963
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993938
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 7993898) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is TYGPRSGIONRVDY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-11(16(21)20-10-12-5-3-2-4-6-12)25-17(22)14-9-13(26(19,23)24)7-8-15(14)18/h2-9,11H,10H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 396.85 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).