N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide

C15H15FN2O4S — CID 10268731

IUPACN-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-]
InChIInChI=1S/C15H15FN2O4S/c1-10(2)23(21,22)14-8-3-11(9-18(14)20)15(19)17-13-6-4-12(16)5-7-13/h3-10H,1-2H3,(H,17,19)
InChIKeyBDHFKXHNMQPNQB-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.89
Rot. Bonds4

About N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide

N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide (PubChem CID 10268731) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide
PubChem CID10268731
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC NameN-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-]
InChIInChI=1S/C15H15FN2O4S/c1-10(2)23(21,22)14-8-3-11(9-18(14)20)15(19)17-13-6-4-12(16)5-7-13/h3-10H,1-2H3,(H,17,19)
InChIKeyBDHFKXHNMQPNQB-UHFFFAOYSA-N
XLogP1.89
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide (CID 10268731) is N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide is CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-].
What is the InChIKey of N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide?
The InChIKey is BDHFKXHNMQPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-10(2)23(21,22)14-8-3-11(9-18(14)20)15(19)17-13-6-4-12(16)5-7-13/h3-10H,1-2H3,(H,17,19).
What are the key properties of N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide?
N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-oxido-6-propan-2-ylsulfonylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10268731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).