1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane

C24H27N3O6S3 — CID 562883

IUPAC1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
SMILESCc1ccccc1S(=O)(=O)N1CN(S(=O)(=O)c2ccccc2C)CN(S(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C24H27N3O6S3/c1-19-10-4-7-13-22(19)34(28,29)25-16-26(35(30,31)23-14-8-5-11-20(23)2)18-27(17-25)36(32,33)24-15-9-6-12-21(24)3/h4-15H,16-18H2,1-3H3
InChIKeyUAYBLRWYOAUFDI-UHFFFAOYSA-N
MW549.70 g/mol
LogP2.87
Rot. Bonds6

About 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane

1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane (PubChem CID 562883) has the molecular formula C24H27N3O6S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
PubChem CID562883
Molecular FormulaC24H27N3O6S3
Molecular Weight549.70 g/mol
Exact Mass549.11
IUPAC Name1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
SMILESCc1ccccc1S(=O)(=O)N1CN(S(=O)(=O)c2ccccc2C)CN(S(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C24H27N3O6S3/c1-19-10-4-7-13-22(19)34(28,29)25-16-26(35(30,31)23-14-8-5-11-20(23)2)18-27(17-25)36(32,33)24-15-9-6-12-21(24)3/h4-15H,16-18H2,1-3H3
InChIKeyUAYBLRWYOAUFDI-UHFFFAOYSA-N
XLogP2.87
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane (CID 562883) is 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane is Cc1ccccc1S(=O)(=O)N1CN(S(=O)(=O)c2ccccc2C)CN(S(=O)(=O)c2ccccc2C)C1.
What is the InChIKey of 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane?
The InChIKey is UAYBLRWYOAUFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S3/c1-19-10-4-7-13-22(19)34(28,29)25-16-26(35(30,31)23-14-8-5-11-20(23)2)18-27(17-25)36(32,33)24-15-9-6-12-21(24)3/h4-15H,16-18H2,1-3H3.
What are the key properties of 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane?
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane has a molecular weight of 549.70 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane is sourced from PubChem (CID 562883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).