2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide

C18H20ClFN2O2S — CID 20921552

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1
InChIInChI=1S/C18H20ClFN2O2S/c1-14-3-5-15(6-4-14)12-21-9-2-10-22(25(21,23)24)13-16-7-8-17(20)11-18(16)19/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyGJPQJKNTDQRDGH-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.74
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide

2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide (PubChem CID 20921552) has the molecular formula C18H20ClFN2O2S and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
PubChem CID20921552
Molecular FormulaC18H20ClFN2O2S
Molecular Weight382.89 g/mol
Exact Mass382.09
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1
InChIInChI=1S/C18H20ClFN2O2S/c1-14-3-5-15(6-4-14)12-21-9-2-10-22(25(21,23)24)13-16-7-8-17(20)11-18(16)19/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyGJPQJKNTDQRDGH-UHFFFAOYSA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide (CID 20921552) is 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide is Cc1ccc(CN2CCCN(Cc3ccc(F)cc3Cl)S2(=O)=O)cc1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
The InChIKey is GJPQJKNTDQRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S/c1-14-3-5-15(6-4-14)12-21-9-2-10-22(25(21,23)24)13-16-7-8-17(20)11-18(16)19/h3-8,11H,2,9-10,12-13H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide has a molecular weight of 382.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide is sourced from PubChem (CID 20921552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).