3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H22BrN3O3S — CID 53029837

IUPAC3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1
InChIInChI=1S/C21H22BrN3O3S/c1-14-3-4-15(2)18(13-14)29(27,28)25-11-9-21(10-12-25)23-19(20(26)24-21)16-5-7-17(22)8-6-16/h3-8,13H,9-12H2,1-2H3,(H,24,26)
InChIKeyBGDCZMXHWDCBRA-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029837) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029837
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1
InChIInChI=1S/C21H22BrN3O3S/c1-14-3-4-15(2)18(13-14)29(27,28)25-11-9-21(10-12-25)23-19(20(26)24-21)16-5-7-17(22)8-6-16/h3-8,13H,9-12H2,1-2H3,(H,24,26)
InChIKeyBGDCZMXHWDCBRA-UHFFFAOYSA-N
XLogP3.17
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029834
8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029737
8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029742
3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029713
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029773
3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029822
2-[3-(4-bromophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(2,5-dimethylphenyl)acetamide
CID 53029476
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 7470561
3-(3,4-dimethylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029542
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029837) is 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1.
What is the InChIKey of 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is BGDCZMXHWDCBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-14-3-4-15(2)18(13-14)29(27,28)25-11-9-21(10-12-25)23-19(20(26)24-21)16-5-7-17(22)8-6-16/h3-8,13H,9-12H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 476.40 g/mol, XLogP of 3.17, 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-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).