4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide

C16H18FN3O3S — CID 110118016

IUPAC4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(C2CCCOC2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c17-13-3-5-15(6-4-13)24(21,22)19-10-14-7-8-18-16(20-14)12-2-1-9-23-11-12/h3-8,12,19H,1-2,9-11H2
InChIKeyANVKKIFASAJJEL-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.99
Rot. Bonds5

About 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide

4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide (PubChem CID 110118016) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide
PubChem CID110118016
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(C2CCCOC2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c17-13-3-5-15(6-4-13)24(21,22)19-10-14-7-8-18-16(20-14)12-2-1-9-23-11-12/h3-8,12,19H,1-2,9-11H2
InChIKeyANVKKIFASAJJEL-UHFFFAOYSA-N
XLogP1.99
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide (CID 110118016) is 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccnc(C2CCCOC2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is ANVKKIFASAJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-13-3-5-15(6-4-13)24(21,22)19-10-14-7-8-18-16(20-14)12-2-1-9-23-11-12/h3-8,12,19H,1-2,9-11H2.
What are the key properties of 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 351.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110118016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).