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

C17H19F2N5O5S2 — CID 123230295

IUPAC4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(NS(=O)(=O)N2CCN(C(=O)O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H19F2N5O5S2/c1-29-14-9-13(22-31(27,28)24-7-5-23(6-8-24)17(25)26)20-16(21-14)30-10-11-3-2-4-12(18)15(11)19/h2-4,9H,5-8,10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyYSJUGILOROYYMC-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.01
Rot. Bonds7

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

4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid (PubChem CID 123230295) has the molecular formula C17H19F2N5O5S2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
PubChem CID123230295
Molecular FormulaC17H19F2N5O5S2
Molecular Weight475.50 g/mol
Exact Mass475.08
IUPAC Name4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(NS(=O)(=O)N2CCN(C(=O)O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C17H19F2N5O5S2/c1-29-14-9-13(22-31(27,28)24-7-5-23(6-8-24)17(25)26)20-16(21-14)30-10-11-3-2-4-12(18)15(11)19/h2-4,9H,5-8,10H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyYSJUGILOROYYMC-UHFFFAOYSA-N
XLogP2.01
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid (CID 123230295) is 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid is COc1cc(NS(=O)(=O)N2CCN(C(=O)O)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
The InChIKey is YSJUGILOROYYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O5S2/c1-29-14-9-13(22-31(27,28)24-7-5-23(6-8-24)17(25)26)20-16(21-14)30-10-11-3-2-4-12(18)15(11)19/h2-4,9H,5-8,10H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 123230295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).