5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine

C17H13ClN2O2S — CID 1488342

IUPAC5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
SMILESCc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C17H13ClN2O2S/c1-12-19-11-16(23(21,22)13-7-3-2-4-8-13)17(20-12)14-9-5-6-10-15(14)18/h2-11H,1H3
InChIKeyDKYPUUVUWBZGIP-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.94
Rot. Bonds3

About 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine

5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine (PubChem CID 1488342) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
PubChem CID1488342
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
SMILESCc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C17H13ClN2O2S/c1-12-19-11-16(23(21,22)13-7-3-2-4-8-13)17(20-12)14-9-5-6-10-15(14)18/h2-11H,1H3
InChIKeyDKYPUUVUWBZGIP-UHFFFAOYSA-N
XLogP3.94
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine (CID 1488342) is 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine is Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine?
The InChIKey is DKYPUUVUWBZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-12-19-11-16(23(21,22)13-7-3-2-4-8-13)17(20-12)14-9-5-6-10-15(14)18/h2-11H,1H3.
What are the key properties of 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine?
5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine has a molecular weight of 344.82 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine is sourced from PubChem (CID 1488342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).