1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C17H18BrN3O5S — CID 24578003

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C17H18BrN3O5S/c1-3-9-19-15(22)20(10-4-2)17(24)21(16(19)23)11-12-27(25,26)14-7-5-13(18)6-8-14/h3-8H,1-2,9-12H2
InChIKeyIJDOATNIRPCALW-UHFFFAOYSA-N
MW456.32 g/mol
LogP0.78
Rot. Bonds8

About 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 24578003) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID24578003
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C17H18BrN3O5S/c1-3-9-19-15(22)20(10-4-2)17(24)21(16(19)23)11-12-27(25,26)14-7-5-13(18)6-8-14/h3-8H,1-2,9-12H2
InChIKeyIJDOATNIRPCALW-UHFFFAOYSA-N
XLogP0.78
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 24578003) is 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is IJDOATNIRPCALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c1-3-9-19-15(22)20(10-4-2)17(24)21(16(19)23)11-12-27(25,26)14-7-5-13(18)6-8-14/h3-8H,1-2,9-12H2.
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 456.32 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 24578003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).