N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide

C16H15F5N4O3S2 — CID 59558842

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)nc(SCc2cccc(F)c2F)n1)N1CCC1
InChIInChI=1S/C16H15F5N4O3S2/c17-11-4-1-3-10(14(11)18)8-29-15-22-12(24-30(26,27)25-5-2-6-25)7-13(23-15)28-9-16(19,20)21/h1,3-4,7H,2,5-6,8-9H2,(H,22,23,24)
InChIKeyCKPGRGOVYJPHOO-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 59558842) has the molecular formula C16H15F5N4O3S2 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID59558842
Molecular FormulaC16H15F5N4O3S2
Molecular Weight470.45 g/mol
Exact Mass470.05
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)nc(SCc2cccc(F)c2F)n1)N1CCC1
InChIInChI=1S/C16H15F5N4O3S2/c17-11-4-1-3-10(14(11)18)8-29-15-22-12(24-30(26,27)25-5-2-6-25)7-13(23-15)28-9-16(19,20)21/h1,3-4,7H,2,5-6,8-9H2,(H,22,23,24)
InChIKeyCKPGRGOVYJPHOO-UHFFFAOYSA-N
XLogP3.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide (CID 59558842) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide is O=S(=O)(Nc1cc(OCC(F)(F)F)nc(SCc2cccc(F)c2F)n1)N1CCC1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is CKPGRGOVYJPHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N4O3S2/c17-11-4-1-3-10(14(11)18)8-29-15-22-12(24-30(26,27)25-5-2-6-25)7-13(23-15)28-9-16(19,20)21/h1,3-4,7H,2,5-6,8-9H2,(H,22,23,24).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 470.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 59558842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).