[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate

C16H15ClN2O5S — CID 46666462

IUPAC[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H15ClN2O5S/c1-10(24-16(21)12-7-8-18-14(17)9-12)15(20)11-3-5-13(6-4-11)19-25(2,22)23/h3-10,19H,1-2H3
InChIKeyQEFFEILXCSFKSD-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.53
Rot. Bonds6

About [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 46666462) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID46666462
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H15ClN2O5S/c1-10(24-16(21)12-7-8-18-14(17)9-12)15(20)11-3-5-13(6-4-11)19-25(2,22)23/h3-10,19H,1-2H3
InChIKeyQEFFEILXCSFKSD-UHFFFAOYSA-N
XLogP2.53
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528394
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42915712
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8582611
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 25325632
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 31531619
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 42922466
N-[4-[2-(2,5-dichlorophenoxy)propanoyl]phenyl]methanesulfonamide
CID 18171169
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 46805687

Frequently Asked Questions

What is the IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (CID 46666462) is [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is CC(OC(=O)c1ccnc(Cl)c1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is QEFFEILXCSFKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-10(24-16(21)12-7-8-18-14(17)9-12)15(20)11-3-5-13(6-4-11)19-25(2,22)23/h3-10,19H,1-2H3.
What are the key properties of [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 382.83 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 46666462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).