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

C17H17Cl2FN2O2S — CID 22424144

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
SMILESO=S1(=O)N(Cc2ccccc2Cl)CCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2O2S/c18-16-5-2-1-4-13(16)11-21-8-3-9-22(25(21,23)24)12-14-6-7-15(20)10-17(14)19/h1-2,4-7,10H,3,8-9,11-12H2
InChIKeyPPSVEDYZXFKKMM-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.09
Rot. Bonds4

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

2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide (PubChem CID 22424144) has the molecular formula C17H17Cl2FN2O2S and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
PubChem CID22424144
Molecular FormulaC17H17Cl2FN2O2S
Molecular Weight403.31 g/mol
Exact Mass402.04
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
SMILESO=S1(=O)N(Cc2ccccc2Cl)CCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2O2S/c18-16-5-2-1-4-13(16)11-21-8-3-9-22(25(21,23)24)12-14-6-7-15(20)10-17(14)19/h1-2,4-7,10H,3,8-9,11-12H2
InChIKeyPPSVEDYZXFKKMM-UHFFFAOYSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.09
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-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide (CID 22424144) is 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide is O=S1(=O)N(Cc2ccccc2Cl)CCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
The InChIKey is PPSVEDYZXFKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O2S/c18-16-5-2-1-4-13(16)11-21-8-3-9-22(25(21,23)24)12-14-6-7-15(20)10-17(14)19/h1-2,4-7,10H,3,8-9,11-12H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide?
2-[(2-chloro-4-fluorophenyl)methyl]-6-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide has a molecular weight of 403.31 g/mol, XLogP of 4.09, 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-[(2-chlorophenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide is sourced from PubChem (CID 22424144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).