4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine

C18H15ClN2O2S2 — CID 1479464

IUPAC4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine
SMILESCc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN2O2S2/c1-13-20-15(12-25(22,23)17-5-3-2-4-6-17)11-18(21-13)24-16-9-7-14(19)8-10-16/h2-11H,12H2,1H3
InChIKeyMULLMBBLCRPZTE-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.56
Rot. Bonds5

About 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine

4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine (PubChem CID 1479464) has the molecular formula C18H15ClN2O2S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine
PubChem CID1479464
Molecular FormulaC18H15ClN2O2S2
Molecular Weight390.92 g/mol
Exact Mass390.03
IUPAC Name4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine
SMILESCc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN2O2S2/c1-13-20-15(12-25(22,23)17-5-3-2-4-6-17)11-18(21-13)24-16-9-7-14(19)8-10-16/h2-11H,12H2,1H3
InChIKeyMULLMBBLCRPZTE-UHFFFAOYSA-N
XLogP4.56
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine (CID 1479464) is 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine is Cc1nc(CS(=O)(=O)c2ccccc2)cc(Sc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine?
The InChIKey is MULLMBBLCRPZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2/c1-13-20-15(12-25(22,23)17-5-3-2-4-6-17)11-18(21-13)24-16-9-7-14(19)8-10-16/h2-11H,12H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine?
4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine has a molecular weight of 390.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-methylpyrimidine is sourced from PubChem (CID 1479464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).