3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide

C13H17F4N3O3S — CID 90634581

IUPAC3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C13H17F4N3O3S/c14-9-7-18-12(19-8-9)23-11-3-1-10(2-4-11)20-24(21,22)6-5-13(15,16)17/h7-8,10-11,20H,1-6H2
InChIKeyCMVYRQJEOIBZFD-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.18
Rot. Bonds6

About 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide (PubChem CID 90634581) has the molecular formula C13H17F4N3O3S and a molecular weight of 371.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide
PubChem CID90634581
Molecular FormulaC13H17F4N3O3S
Molecular Weight371.36 g/mol
Exact Mass371.09
IUPAC Name3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C13H17F4N3O3S/c14-9-7-18-12(19-8-9)23-11-3-1-10(2-4-11)20-24(21,22)6-5-13(15,16)17/h7-8,10-11,20H,1-6H2
InChIKeyCMVYRQJEOIBZFD-UHFFFAOYSA-N
XLogP2.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide (CID 90634581) is 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCC(Oc2ncc(F)cn2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide?
The InChIKey is CMVYRQJEOIBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O3S/c14-9-7-18-12(19-8-9)23-11-3-1-10(2-4-11)20-24(21,22)6-5-13(15,16)17/h7-8,10-11,20H,1-6H2.
What are the key properties of 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide has a molecular weight of 371.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 90634581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).