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

C16H19F2N5O3S2 — CID 67168290

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESCOc1cc(C2CNCCN2S(N)(=O)=O)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C16H19F2N5O3S2/c1-26-14-7-12(13-8-20-5-6-23(13)28(19,24)25)21-16(22-14)27-9-10-3-2-4-11(17)15(10)18/h2-4,7,13,20H,5-6,8-9H2,1H3,(H2,19,24,25)
InChIKeyNGYVBYFHLVRKTO-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.21
Rot. Bonds6

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

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide (PubChem CID 67168290) has the molecular formula C16H19F2N5O3S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
PubChem CID67168290
Molecular FormulaC16H19F2N5O3S2
Molecular Weight431.49 g/mol
Exact Mass431.09
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
SMILESCOc1cc(C2CNCCN2S(N)(=O)=O)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C16H19F2N5O3S2/c1-26-14-7-12(13-8-20-5-6-23(13)28(19,24)25)21-16(22-14)27-9-10-3-2-4-11(17)15(10)18/h2-4,7,13,20H,5-6,8-9H2,1H3,(H2,19,24,25)
InChIKeyNGYVBYFHLVRKTO-UHFFFAOYSA-N
XLogP1.21
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.21
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]piperazine-1-sulfonamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide (CID 67168290) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide is COc1cc(C2CNCCN2S(N)(=O)=O)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide?
The InChIKey is NGYVBYFHLVRKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3S2/c1-26-14-7-12(13-8-20-5-6-23(13)28(19,24)25)21-16(22-14)27-9-10-3-2-4-11(17)15(10)18/h2-4,7,13,20H,5-6,8-9H2,1H3,(H2,19,24,25).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide has a molecular weight of 431.49 g/mol, XLogP of 1.21, 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]piperazine-1-sulfonamide is sourced from PubChem (CID 67168290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).