3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one

C21H18ClNO4S — CID 66668874

IUPAC3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(C(CC(=O)c2ccc[n+]([O-])c2)c2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClNO4S/c1-28(26,27)17-10-8-15(9-11-17)19(18-6-2-3-7-20(18)22)13-21(24)16-5-4-12-23(25)14-16/h2-12,14,19H,13H2,1H3
InChIKeyAOIAUSSHWZRGIO-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.78
Rot. Bonds6

About 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one

3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one (PubChem CID 66668874) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
PubChem CID66668874
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(C(CC(=O)c2ccc[n+]([O-])c2)c2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClNO4S/c1-28(26,27)17-10-8-15(9-11-17)19(18-6-2-3-7-20(18)22)13-21(24)16-5-4-12-23(25)14-16/h2-12,14,19H,13H2,1H3
InChIKeyAOIAUSSHWZRGIO-UHFFFAOYSA-N
XLogP3.78
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713
2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 6710164
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
3-(2-chlorophenyl)-3-fluoro-1-phenylpropan-1-one
CID 154714383
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
3-(4-bromophenyl)-3-cyclobutyl-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one
CID 66669081
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
(4-methylsulfonylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43625045
3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide
CID 66666412
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
The IUPAC name of 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one (CID 66668874) is 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one is CS(=O)(=O)c1ccc(C(CC(=O)c2ccc[n+]([O-])c2)c2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
The InChIKey is AOIAUSSHWZRGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-28(26,27)17-10-8-15(9-11-17)19(18-6-2-3-7-20(18)22)13-21(24)16-5-4-12-23(25)14-16/h2-12,14,19H,13H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one?
3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one has a molecular weight of 415.90 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-1-(1-oxidopyridin-1-ium-3-yl)propan-1-one is sourced from PubChem (CID 66668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).