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

C19H16ClN3O4S — CID 155169732

IUPAC3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H16ClN3O4S/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-28(26,27)14-8-4-7-13(9-14)18(24)25/h3-10H,1-2H3,(H,24,25)(H,21,22,23)/i1D3,2D3
InChIKeyVZEOOSWDDBRJTF-WFGJKAKNSA-N
MW423.91 g/mol
LogP3.91
Rot. Bonds7

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

3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 155169732) has the molecular formula C19H16ClN3O4S and a molecular weight of 423.91 g/mol. Its IUPAC name is 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID155169732
Molecular FormulaC19H16ClN3O4S
Molecular Weight423.91 g/mol
Exact Mass423.09
IUPAC Name3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H16ClN3O4S/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-28(26,27)14-8-4-7-13(9-14)18(24)25/h3-10H,1-2H3,(H,24,25)(H,21,22,23)/i1D3,2D3
InChIKeyVZEOOSWDDBRJTF-WFGJKAKNSA-N
XLogP3.91
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid (CID 155169732) is 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is VZEOOSWDDBRJTF-WFGJKAKNSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-11-5-3-6-12(2)17(11)15-10-16(20)22-19(21-15)23-28(26,27)14-8-4-7-13(9-14)18(24)25/h3-10H,1-2H3,(H,24,25)(H,21,22,23)/i1D3,2D3.
What are the key properties of 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 423.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155169732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).