4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide

C13H18FNO4S — CID 81130829

IUPAC4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H18FNO4S/c1-10-8-11(14)2-3-12(10)20(17,18)15-9-13(16)4-6-19-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyVSIQOZGGHXWIQP-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.95
Rot. Bonds4

About 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide

4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 81130829) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID81130829
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC1(O)CCOCC1
InChIInChI=1S/C13H18FNO4S/c1-10-8-11(14)2-3-12(10)20(17,18)15-9-13(16)4-6-19-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyVSIQOZGGHXWIQP-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide (CID 81130829) is 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC1(O)CCOCC1.
What is the InChIKey of 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is VSIQOZGGHXWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-10-8-11(14)2-3-12(10)20(17,18)15-9-13(16)4-6-19-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3.
What are the key properties of 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 81130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).