1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione

C16H13N3O5S — CID 54196142

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c1=O
InChIInChI=1S/C16H13N3O5S/c1-18-14(20)17-15(21)19(16(18)22)11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20,21)
InChIKeyPLXZTUWWOONOAK-UHFFFAOYSA-N
MW359.36 g/mol
LogP0.06
Rot. Bonds3

About 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione

1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 54196142) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione
PubChem CID54196142
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c1=O
InChIInChI=1S/C16H13N3O5S/c1-18-14(20)17-15(21)19(16(18)22)11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20,21)
InChIKeyPLXZTUWWOONOAK-UHFFFAOYSA-N
XLogP0.06
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione (CID 54196142) is 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)[nH]c(=O)n(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c1=O.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PLXZTUWWOONOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-18-14(20)17-15(21)19(16(18)22)11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20,21).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione?
1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 359.36 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-methyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54196142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).