2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide

C16H18F2N4O4S2 — CID 67051312

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
SMILESCOc1cc(C2N(S(N)(=O)=O)CC2(C)O)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C16H18F2N4O4S2/c1-16(23)8-22(28(19,24)25)14(16)11-6-12(26-2)21-15(20-11)27-7-9-4-3-5-10(17)13(9)18/h3-6,14,23H,7-8H2,1-2H3,(H2,19,24,25)
InChIKeyZBLWBMFONIHTHK-UHFFFAOYSA-N
MW432.47 g/mol
LogP1.37
Rot. Bonds6

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide (PubChem CID 67051312) has the molecular formula C16H18F2N4O4S2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
PubChem CID67051312
Molecular FormulaC16H18F2N4O4S2
Molecular Weight432.47 g/mol
Exact Mass432.07
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
SMILESCOc1cc(C2N(S(N)(=O)=O)CC2(C)O)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C16H18F2N4O4S2/c1-16(23)8-22(28(19,24)25)14(16)11-6-12(26-2)21-15(20-11)27-7-9-4-3-5-10(17)13(9)18/h3-6,14,23H,7-8H2,1-2H3,(H2,19,24,25)
InChIKeyZBLWBMFONIHTHK-UHFFFAOYSA-N
XLogP1.37
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide (CID 67051312) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide is COc1cc(C2N(S(N)(=O)=O)CC2(C)O)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide?
The InChIKey is ZBLWBMFONIHTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O4S2/c1-16(23)8-22(28(19,24)25)14(16)11-6-12(26-2)21-15(20-11)27-7-9-4-3-5-10(17)13(9)18/h3-6,14,23H,7-8H2,1-2H3,(H2,19,24,25).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide has a molecular weight of 432.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide is sourced from PubChem (CID 67051312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).