[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C19H20ClN3O7S — CID 2430695

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H20ClN3O7S/c1-12(24)17(23-31(28,29)15-9-7-14(20)8-10-15)19(27)30-11-16(25)21-22-18(26)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3,(H,21,25)(H,22,26)/t12-,17+/m0/s1
InChIKeyIDUWUSQLOJBXND-YVEFUNNKSA-N
MW469.90 g/mol
LogP0.37
Rot. Bonds8

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 2430695) has the molecular formula C19H20ClN3O7S and a molecular weight of 469.90 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID2430695
Molecular FormulaC19H20ClN3O7S
Molecular Weight469.90 g/mol
Exact Mass469.07
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H20ClN3O7S/c1-12(24)17(23-31(28,29)15-9-7-14(20)8-10-15)19(27)30-11-16(25)21-22-18(26)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3,(H,21,25)(H,22,26)/t12-,17+/m0/s1
InChIKeyIDUWUSQLOJBXND-YVEFUNNKSA-N
XLogP0.37
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
N-[1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 55347203
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methylpropanoate
CID 7782405
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430501
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
N'-[2-(4-chlorophenyl)sulfonylacetyl]benzohydrazide
CID 51193950
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806440
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 2430695) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is IDUWUSQLOJBXND-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H20ClN3O7S/c1-12(24)17(23-31(28,29)15-9-7-14(20)8-10-15)19(27)30-11-16(25)21-22-18(26)13-5-3-2-4-6-13/h2-10,12,17,23-24H,11H2,1H3,(H,21,25)(H,22,26)/t12-,17+/m0/s1.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 469.90 g/mol, XLogP of 0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 2430695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).