[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

C17H17ClN2O4S — CID 11936026

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H17ClN2O4S/c1-3-25(23)14-9-5-4-7-12(14)17(22)24-11(2)16(21)20-13-8-6-10-19-15(13)18/h4-11H,3H2,1-2H3,(H,20,21)/t11-,25+/m0/s1
InChIKeyHIGNZOCGNTXCCC-JPQMIFPKSA-N
MW380.85 g/mol
LogP3.05
Rot. Bonds6

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11936026) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11936026
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H17ClN2O4S/c1-3-25(23)14-9-5-4-7-12(14)17(22)24-11(2)16(21)20-13-8-6-10-19-15(13)18/h4-11H,3H2,1-2H3,(H,20,21)/t11-,25+/m0/s1
InChIKeyHIGNZOCGNTXCCC-JPQMIFPKSA-N
XLogP3.05
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 24531329
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936030
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888887

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (CID 11936026) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is HIGNZOCGNTXCCC-JPQMIFPKSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-3-25(23)14-9-5-4-7-12(14)17(22)24-11(2)16(21)20-13-8-6-10-19-15(13)18/h4-11H,3H2,1-2H3,(H,20,21)/t11-,25+/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 380.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11936026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).