[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

C18H19N3O6S — CID 8940397

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O6S/c1-12(16(22)20-21-17(23)13-7-4-3-5-8-13)27-18(24)14-9-6-10-15(11-14)28(25,26)19-2/h3-12,19H,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyXKLJJVDVTFKTBO-LBPRGKRZSA-N
MW405.43 g/mol
LogP0.60
Rot. Bonds6

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 8940397) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID8940397
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O6S/c1-12(16(22)20-21-17(23)13-7-4-3-5-8-13)27-18(24)14-9-6-10-15(11-14)28(25,26)19-2/h3-12,19H,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyXKLJJVDVTFKTBO-LBPRGKRZSA-N
XLogP0.60
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 41166035
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2607540
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 8872704
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26012031
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 8940397) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NNC(=O)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is XKLJJVDVTFKTBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-12(16(22)20-21-17(23)13-7-4-3-5-8-13)27-18(24)14-9-6-10-15(11-14)28(25,26)19-2/h3-12,19H,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 405.43 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 8940397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).