4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide

C17H14ClN3O3S — CID 22750321

IUPAC4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1CCl
InChIInChI=1S/C17H14ClN3O3S/c18-10-13-5-8-16(20-17(13)22)12-3-6-15(7-4-12)25(23,24)21-14-2-1-9-19-11-14/h1-9,11,21H,10H2,(H,20,22)
InChIKeyPHTGOBUEVISPRF-UHFFFAOYSA-N
MW375.84 g/mol
LogP2.98
Rot. Bonds5

About 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide

4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 22750321) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide
PubChem CID22750321
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide
SMILESO=c1[nH]c(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1CCl
InChIInChI=1S/C17H14ClN3O3S/c18-10-13-5-8-16(20-17(13)22)12-3-6-15(7-4-12)25(23,24)21-14-2-1-9-19-11-14/h1-9,11,21H,10H2,(H,20,22)
InChIKeyPHTGOBUEVISPRF-UHFFFAOYSA-N
XLogP2.98
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-oxo-6-[4-(pyridin-3-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxylic acid
CID 22750275
2-(chloromethyl)-N-pyridin-3-ylbenzenesulfonamide
CID 114264309
3,5-dichloro-N-pyridin-3-ylbenzenesulfonamide
CID 3269893
2-oxo-6-[3-(pyridin-3-ylsulfonylamino)phenyl]-1H-pyridine-3-carbonyl chloride
CID 54227109
6-oxo-N-pyridin-3-yl-1H-pyridine-3-sulfonamide
CID 43629054
4-ethyl-3-(methylaminomethyl)-N-pyridin-3-ylbenzenesulfonamide
CID 106033343
N-pyridin-3-ylnaphthalene-2-sulfonamide
CID 849014
4-acetyl-N-pyridin-3-ylbenzenesulfonamide
CID 22750329
4-(3-aminopropyl)-N-pyridin-3-ylbenzenesulfonamide
CID 106033132
3-bromo-4-fluoro-N-pyridin-3-ylbenzenesulfonamide
CID 71991673
2,4,6-trimethyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide
CID 92646116
4-fluoro-3-(methylaminomethyl)-N-pyridin-3-ylbenzenesulfonamide
CID 106033379

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide (CID 22750321) is 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide is O=c1[nH]c(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1CCl.
What is the InChIKey of 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is PHTGOBUEVISPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-10-13-5-8-16(20-17(13)22)12-3-6-15(7-4-12)25(23,24)21-14-2-1-9-19-11-14/h1-9,11,21H,10H2,(H,20,22).
What are the key properties of 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide?
4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 375.84 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 22750321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).