N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide

C13H13FN2O3S — CID 106000362

IUPACN-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCc1c(CO)cccc1S(=O)(=O)Nc1ccncc1F
InChIInChI=1S/C13H13FN2O3S/c1-9-10(8-17)3-2-4-13(9)20(18,19)16-12-5-6-15-7-11(12)14/h2-7,17H,8H2,1H3,(H,15,16)
InChIKeyVJSUSTYJCDMUNE-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.82
Rot. Bonds4

About N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide

N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide (PubChem CID 106000362) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide
PubChem CID106000362
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC NameN-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCc1c(CO)cccc1S(=O)(=O)Nc1ccncc1F
InChIInChI=1S/C13H13FN2O3S/c1-9-10(8-17)3-2-4-13(9)20(18,19)16-12-5-6-15-7-11(12)14/h2-7,17H,8H2,1H3,(H,15,16)
InChIKeyVJSUSTYJCDMUNE-UHFFFAOYSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide (CID 106000362) is N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide is Cc1c(CO)cccc1S(=O)(=O)Nc1ccncc1F.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
The InChIKey is VJSUSTYJCDMUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-9-10(8-17)3-2-4-13(9)20(18,19)16-12-5-6-15-7-11(12)14/h2-7,17H,8H2,1H3,(H,15,16).
What are the key properties of N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide has a molecular weight of 296.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-3-(hydroxymethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106000362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).