3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine

C15H11Cl2N3O2S2 — CID 11741686

IUPAC3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(SC)nc2ccccn12
InChIInChI=1S/C15H11Cl2N3O2S2/c1-23-15-13(14(18)20-7-3-2-4-12(20)19-15)24(21,22)9-5-6-10(16)11(17)8-9/h2-8,18H,1H3/b18-14-
InChIKeyZUCOHROUXWRQLI-JXAWBTAJSA-N
MW400.31 g/mol
LogP3.68
Rot. Bonds3

About 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine

3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine (PubChem CID 11741686) has the molecular formula C15H11Cl2N3O2S2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine
PubChem CID11741686
Molecular FormulaC15H11Cl2N3O2S2
Molecular Weight400.31 g/mol
Exact Mass398.97
IUPAC Name3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(SC)nc2ccccn12
InChIInChI=1S/C15H11Cl2N3O2S2/c1-23-15-13(14(18)20-7-3-2-4-12(20)19-15)24(21,22)9-5-6-10(16)11(17)8-9/h2-8,18H,1H3/b18-14-
InChIKeyZUCOHROUXWRQLI-JXAWBTAJSA-N
XLogP3.68
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine
CID 10427896
1,4-dichloropyrido[2,1-b]quinazolin-11-imine
CID 18992433
5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 664832
7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 664737
1-bromo-3-chloropyrido[2,1-b]quinazolin-11-imine
CID 18992522
5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3368680
5-(4-chlorophenyl)sulfonyl-7-(3-ethoxypropyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 2940345
3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 140999306
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 133462898
3-bromo-1-fluoropyrido[2,1-b]quinazolin-11-imine
CID 18992263
5-methyl-2-methylsulfanyl-3-naphthalen-2-ylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21255042
5-(benzenesulfonyl)-7-butan-2-yl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3153554

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine (CID 11741686) is 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine is [H]/N=c1/c(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(SC)nc2ccccn12.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine?
The InChIKey is ZUCOHROUXWRQLI-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2S2/c1-23-15-13(14(18)20-7-3-2-4-12(20)19-15)24(21,22)9-5-6-10(16)11(17)8-9/h2-8,18H,1H3/b18-14-.
What are the key properties of 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine?
3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine has a molecular weight of 400.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfonyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine is sourced from PubChem (CID 11741686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).