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

C13H18FNO4S — CID 81131357

IUPAC3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1F
InChIInChI=1S/C13H18FNO4S/c1-10-2-3-11(8-12(10)14)20(17,18)15-9-13(16)4-6-19-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyTWIXLCCHMPEOLP-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.95
Rot. Bonds4

About 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide

3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 81131357) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID81131357
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1F
InChIInChI=1S/C13H18FNO4S/c1-10-2-3-11(8-12(10)14)20(17,18)15-9-13(16)4-6-19-7-5-13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyTWIXLCCHMPEOLP-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 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide (CID 81131357) is 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1F.
What is the InChIKey of 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is TWIXLCCHMPEOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-10-2-3-11(8-12(10)14)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 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-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 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81131357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).