[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium

C19H17ClN3O4S+ — CID 163244962

IUPAC[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)[OH2+])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)/p+1
InChIKeyVZEOOSWDDBRJTF-UHFFFAOYSA-O
MW418.88 g/mol
LogP3.08
Rot. Bonds5

About [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium

[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium (PubChem CID 163244962) has the molecular formula C19H17ClN3O4S+ and a molecular weight of 418.88 g/mol. Its IUPAC name is [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium.

Molecular Properties

Compound Name[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium
PubChem CID163244962
Molecular FormulaC19H17ClN3O4S+
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Name[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium
SMILESCc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)[OH2+])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)/p+1
InChIKeyVZEOOSWDDBRJTF-UHFFFAOYSA-O
XLogP3.08
TPSA111.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium?
The IUPAC name of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium (CID 163244962) is [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium.
What is the SMILES notation for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium?
The canonical SMILES for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium is Cc1cccc(C)c1-c1cc(Cl)nc(NS(=O)(=O)c2cccc(C(=O)[OH2+])c2)n1.
What is the InChIKey of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium?
The InChIKey is VZEOOSWDDBRJTF-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium?
[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium has a molecular weight of 418.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoyl]oxidanium is sourced from PubChem (CID 163244962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).