(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide

C12H19FN4O3S — CID 122702007

IUPAC(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
SMILESCC(C)O[C@@H]1C[C@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H19FN4O3S/c1-8(2)20-10-3-11(21(14,18)19)7-17(6-10)12-15-4-9(13)5-16-12/h4-5,8,10-11H,3,6-7H2,1-2H3,(H2,14,18,19)/t10-,11+/m1/s1
InChIKeyXPUHZWXTGCBOEF-MNOVXSKESA-N
MW318.37 g/mol
LogP0.28
Rot. Bonds4

About (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide

(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (PubChem CID 122702007) has the molecular formula C12H19FN4O3S and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

Molecular Properties

Compound Name(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
PubChem CID122702007
Molecular FormulaC12H19FN4O3S
Molecular Weight318.37 g/mol
Exact Mass318.12
IUPAC Name(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
SMILESCC(C)O[C@@H]1C[C@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H19FN4O3S/c1-8(2)20-10-3-11(21(14,18)19)7-17(6-10)12-15-4-9(13)5-16-12/h4-5,8,10-11H,3,6-7H2,1-2H3,(H2,14,18,19)/t10-,11+/m1/s1
InChIKeyXPUHZWXTGCBOEF-MNOVXSKESA-N
XLogP0.28
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?
The IUPAC name of (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (CID 122702007) is (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.
What is the SMILES notation for (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?
The canonical SMILES for (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is CC(C)O[C@@H]1C[C@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1.
What is the InChIKey of (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?
The InChIKey is XPUHZWXTGCBOEF-MNOVXSKESA-N. The full InChI is InChI=1S/C12H19FN4O3S/c1-8(2)20-10-3-11(21(14,18)19)7-17(6-10)12-15-4-9(13)5-16-12/h4-5,8,10-11H,3,6-7H2,1-2H3,(H2,14,18,19)/t10-,11+/m1/s1.
What are the key properties of (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?
(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide has a molecular weight of 318.37 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is sourced from PubChem (CID 122702007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).