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

C21H27F2N5O5S2 — CID 67105723

IUPAC2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(NS(=O)(=O)N2CCN(C(=O)O)C(C(C)(C)C)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C21H27F2N5O5S2/c1-21(2,3)15-11-27(8-9-28(15)20(29)30)35(31,32)26-16-10-17(33-4)25-19(24-16)34-12-13-6-5-7-14(22)18(13)23/h5-7,10,15H,8-9,11-12H2,1-4H3,(H,29,30)(H,24,25,26)
InChIKeyUOCHXEYJBXWMLQ-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.42
Rot. Bonds7

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

2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid (PubChem CID 67105723) has the molecular formula C21H27F2N5O5S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
PubChem CID67105723
Molecular FormulaC21H27F2N5O5S2
Molecular Weight531.61 g/mol
Exact Mass531.14
IUPAC Name2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(NS(=O)(=O)N2CCN(C(=O)O)C(C(C)(C)C)C2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C21H27F2N5O5S2/c1-21(2,3)15-11-27(8-9-28(15)20(29)30)35(31,32)26-16-10-17(33-4)25-19(24-16)34-12-13-6-5-7-14(22)18(13)23/h5-7,10,15H,8-9,11-12H2,1-4H3,(H,29,30)(H,24,25,26)
InChIKeyUOCHXEYJBXWMLQ-UHFFFAOYSA-N
XLogP3.42
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid (CID 67105723) is 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid is COc1cc(NS(=O)(=O)N2CCN(C(=O)O)C(C(C)(C)C)C2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
The InChIKey is UOCHXEYJBXWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O5S2/c1-21(2,3)15-11-27(8-9-28(15)20(29)30)35(31,32)26-16-10-17(33-4)25-19(24-16)34-12-13-6-5-7-14(22)18(13)23/h5-7,10,15H,8-9,11-12H2,1-4H3,(H,29,30)(H,24,25,26).
What are the key properties of 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67105723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).