methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate

C20H18ClN3O4S — CID 155169762

IUPACmethyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C20H18ClN3O4S/c1-12-6-4-7-13(2)18(12)16-11-17(21)23-20(22-16)24-29(26,27)15-9-5-8-14(10-15)19(25)28-3/h4-11H,1-3H3,(H,22,23,24)/i1D3,2D3
InChIKeyGHFPCIXHZJTHMA-WFGJKAKNSA-N
MW437.94 g/mol
LogP4.00
Rot. Bonds7

About methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate

methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate (PubChem CID 155169762) has the molecular formula C20H18ClN3O4S and a molecular weight of 437.94 g/mol. Its IUPAC name is methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate
PubChem CID155169762
Molecular FormulaC20H18ClN3O4S
Molecular Weight437.94 g/mol
Exact Mass437.11
IUPAC Namemethyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C20H18ClN3O4S/c1-12-6-4-7-13(2)18(12)16-11-17(21)23-20(22-16)24-29(26,27)15-9-5-8-14(10-15)19(25)28-3/h4-11H,1-3H3,(H,22,23,24)/i1D3,2D3
InChIKeyGHFPCIXHZJTHMA-WFGJKAKNSA-N
XLogP4.00
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate (CID 155169762) is methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate?
The InChIKey is GHFPCIXHZJTHMA-WFGJKAKNSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-12-6-4-7-13(2)18(12)16-11-17(21)23-20(22-16)24-29(26,27)15-9-5-8-14(10-15)19(25)28-3/h4-11H,1-3H3,(H,22,23,24)/i1D3,2D3.
What are the key properties of methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate?
methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate has a molecular weight of 437.94 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 155169762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).