6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide

C19H15FN2O4S — CID 10200147

IUPAC6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccccc2)[n+]([O-])c1
InChIInChI=1S/C19H15FN2O4S/c20-16-7-9-17(10-8-16)21-19(23)15-6-11-18(22(24)12-15)27(25,26)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,21,23)
InChIKeyXUNMHDBDUOUNHX-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.69
Rot. Bonds5

About 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide

6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 10200147) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID10200147
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccccc2)[n+]([O-])c1
InChIInChI=1S/C19H15FN2O4S/c20-16-7-9-17(10-8-16)21-19(23)15-6-11-18(22(24)12-15)27(25,26)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,21,23)
InChIKeyXUNMHDBDUOUNHX-UHFFFAOYSA-N
XLogP2.69
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

SX-517
CID 46897162
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N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
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2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135495510
4-(Benzyl-methanesulfonyl-amino)-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-benzamide
CID 2262896
N-(4-Fluoro-phenyl)-6-methanesulfonyl-1-oxy-nicotinamide
CID 9883149
6-Ethanesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9967031
6-Benzenesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9969483
N-(3,5-dimethylphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 9976097

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide (CID 10200147) is 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccccc2)[n+]([O-])c1.
What is the InChIKey of 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is XUNMHDBDUOUNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S/c20-16-7-9-17(10-8-16)21-19(23)15-6-11-18(22(24)12-15)27(25,26)13-14-4-2-1-3-5-14/h1-12H,13H2,(H,21,23).
What are the key properties of 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide?
6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).