2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide

C19H16ClIN4O3S — CID 43914888

IUPAC2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)n1
InChIInChI=1S/C19H16ClIN4O3S/c1-11-9-12(2)23-19(22-11)25-29(27,28)15-6-4-14(5-7-15)24-18(26)16-10-13(21)3-8-17(16)20/h3-10H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyYQSQWIHSEWUKEN-UHFFFAOYSA-N
MW542.79 g/mol
LogP4.40
Rot. Bonds5

About 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide

2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide (PubChem CID 43914888) has the molecular formula C19H16ClIN4O3S and a molecular weight of 542.79 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide
PubChem CID43914888
Molecular FormulaC19H16ClIN4O3S
Molecular Weight542.79 g/mol
Exact Mass541.97
IUPAC Name2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)n1
InChIInChI=1S/C19H16ClIN4O3S/c1-11-9-12(2)23-19(22-11)25-29(27,28)15-6-4-14(5-7-15)24-18(26)16-10-13(21)3-8-17(16)20/h3-10H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyYQSQWIHSEWUKEN-UHFFFAOYSA-N
XLogP4.40
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.79
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide (CID 43914888) is 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)n1.
What is the InChIKey of 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide?
The InChIKey is YQSQWIHSEWUKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClIN4O3S/c1-11-9-12(2)23-19(22-11)25-29(27,28)15-6-4-14(5-7-15)24-18(26)16-10-13(21)3-8-17(16)20/h3-10H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide?
2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide has a molecular weight of 542.79 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-iodobenzamide is sourced from PubChem (CID 43914888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).