[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C17H18ClN3O5S — CID 8511328

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)n1
InChIInChI=1S/C17H18ClN3O5S/c1-9-8-10(2)20-15(18)14(9)17(23)26-11(3)16(22)21-12-4-6-13(7-5-12)27(19,24)25/h4-8,11H,1-3H3,(H,21,22)(H2,19,24,25)/t11-/m0/s1
InChIKeyQMROOKYBUBHSSW-NSHDSACASA-N
MW411.87 g/mol
LogP2.18
Rot. Bonds5

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511328) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511328
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)n1
InChIInChI=1S/C17H18ClN3O5S/c1-9-8-10(2)20-15(18)14(9)17(23)26-11(3)16(22)21-12-4-6-13(7-5-12)27(19,24)25/h4-8,11H,1-3H3,(H,21,22)(H2,19,24,25)/t11-/m0/s1
InChIKeyQMROOKYBUBHSSW-NSHDSACASA-N
XLogP2.18
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510730
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511113
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 6-methylpyridine-3-carboxylate
CID 55510315
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510927
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pyridine-4-carboxylate
CID 7783819
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 19191667
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
2-O-ethyl 4-O-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638956

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511328) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)n1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is QMROOKYBUBHSSW-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-9-8-10(2)20-15(18)14(9)17(23)26-11(3)16(22)21-12-4-6-13(7-5-12)27(19,24)25/h4-8,11H,1-3H3,(H,21,22)(H2,19,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).