4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide

C22H23BrN2OS — CID 13126420

IUPAC4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
SMILESCc1ccc(N2C(c3ccccc3)=C(Br)C(C3CCCCC3)=NS2=O)cc1
InChIInChI=1S/C22H23BrN2OS/c1-16-12-14-19(15-13-16)25-22(18-10-6-3-7-11-18)20(23)21(24-27(25)26)17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3
InChIKeyINSSHFGKTVZFBN-UHFFFAOYSA-N
MW443.41 g/mol
LogP6.18
Rot. Bonds3

About 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide

4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide (PubChem CID 13126420) has the molecular formula C22H23BrN2OS and a molecular weight of 443.41 g/mol. Its IUPAC name is 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide.

Molecular Properties

Compound Name4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
PubChem CID13126420
Molecular FormulaC22H23BrN2OS
Molecular Weight443.41 g/mol
Exact Mass442.07
IUPAC Name4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide
SMILESCc1ccc(N2C(c3ccccc3)=C(Br)C(C3CCCCC3)=NS2=O)cc1
InChIInChI=1S/C22H23BrN2OS/c1-16-12-14-19(15-13-16)25-22(18-10-6-3-7-11-18)20(23)21(24-27(25)26)17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3
InChIKeyINSSHFGKTVZFBN-UHFFFAOYSA-N
XLogP6.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
The IUPAC name of 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide (CID 13126420) is 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide.
What is the SMILES notation for 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
The canonical SMILES for 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide is Cc1ccc(N2C(c3ccccc3)=C(Br)C(C3CCCCC3)=NS2=O)cc1.
What is the InChIKey of 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
The InChIKey is INSSHFGKTVZFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2OS/c1-16-12-14-19(15-13-16)25-22(18-10-6-3-7-11-18)20(23)21(24-27(25)26)17-8-4-2-5-9-17/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3.
What are the key properties of 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide?
4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide has a molecular weight of 443.41 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclohexyl-2-(4-methylphenyl)-3-phenyl-1,2,6-thiadiazine 1-oxide is sourced from PubChem (CID 13126420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).