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

C18H22F2N4O3S2 — CID 67051256

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESCC(C)(C)Oc1cc(C2CCN2S(N)(=O)=O)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O3S2/c1-18(2,3)27-15-9-13(14-7-8-24(14)29(21,25)26)22-17(23-15)28-10-11-5-4-6-12(19)16(11)20/h4-6,9,14H,7-8,10H2,1-3H3,(H2,21,25,26)
InChIKeyACNWTPHSBTZDFK-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.17
Rot. Bonds6

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

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide (PubChem CID 67051256) has the molecular formula C18H22F2N4O3S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide
PubChem CID67051256
Molecular FormulaC18H22F2N4O3S2
Molecular Weight444.53 g/mol
Exact Mass444.11
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide
SMILESCC(C)(C)Oc1cc(C2CCN2S(N)(=O)=O)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4O3S2/c1-18(2,3)27-15-9-13(14-7-8-24(14)29(21,25)26)22-17(23-15)28-10-11-5-4-6-12(19)16(11)20/h4-6,9,14H,7-8,10H2,1-3H3,(H2,21,25,26)
InChIKeyACNWTPHSBTZDFK-UHFFFAOYSA-N
XLogP3.17
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide (CID 67051256) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide is CC(C)(C)Oc1cc(C2CCN2S(N)(=O)=O)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
The InChIKey is ACNWTPHSBTZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3S2/c1-18(2,3)27-15-9-13(14-7-8-24(14)29(21,25)26)22-17(23-15)28-10-11-5-4-6-12(19)16(11)20/h4-6,9,14H,7-8,10H2,1-3H3,(H2,21,25,26).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide has a molecular weight of 444.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 67051256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).