5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide

C13H12ClN3O3S — CID 2985226

IUPAC5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C13H12ClN3O3S/c1-8-5-3-4-6-10(8)16-12(18)11-9(14)7-15-13(17-11)21(2,19)20/h3-7H,1-2H3,(H,16,18)
InChIKeyPQSHNQXRAHWTQX-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.09
Rot. Bonds3

About 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide

5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 2985226) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID2985226
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C13H12ClN3O3S/c1-8-5-3-4-6-10(8)16-12(18)11-9(14)7-15-13(17-11)21(2,19)20/h3-7H,1-2H3,(H,16,18)
InChIKeyPQSHNQXRAHWTQX-UHFFFAOYSA-N
XLogP2.09
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide (CID 2985226) is 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide is Cc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1Cl.
What is the InChIKey of 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is PQSHNQXRAHWTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-8-5-3-4-6-10(8)16-12(18)11-9(14)7-15-13(17-11)21(2,19)20/h3-7H,1-2H3,(H,16,18).
What are the key properties of 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide?
5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 325.78 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 2985226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).