3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C22H24BrN3O3S — CID 53029834

IUPAC3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c(C)c1
InChIInChI=1S/C22H24BrN3O3S/c1-14-12-15(2)20(16(3)13-14)30(28,29)26-10-8-22(9-11-26)24-19(21(27)25-22)17-4-6-18(23)7-5-17/h4-7,12-13H,8-11H2,1-3H3,(H,25,27)
InChIKeyFEWPCIOEDOXXRX-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.47
Rot. Bonds3

About 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029834) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029834
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c(C)c1
InChIInChI=1S/C22H24BrN3O3S/c1-14-12-15(2)20(16(3)13-14)30(28,29)26-10-8-22(9-11-26)24-19(21(27)25-22)17-4-6-18(23)7-5-17/h4-7,12-13H,8-11H2,1-3H3,(H,25,27)
InChIKeyFEWPCIOEDOXXRX-UHFFFAOYSA-N
XLogP3.47
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029834) is 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c(C)c1.
What is the InChIKey of 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is FEWPCIOEDOXXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-14-12-15(2)20(16(3)13-14)30(28,29)26-10-8-22(9-11-26)24-19(21(27)25-22)17-4-6-18(23)7-5-17/h4-7,12-13H,8-11H2,1-3H3,(H,25,27).
What are the key properties of 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 490.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).