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

C21H22ClN3O3S — CID 53029822

IUPAC3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c(C)c1
InChIInChI=1S/C21H22ClN3O3S/c1-14-6-7-18(15(2)12-14)29(27,28)25-10-8-21(9-11-25)23-19(20(26)24-21)16-4-3-5-17(22)13-16/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)
InChIKeyCUZQEOIIDWIPTQ-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.06
Rot. Bonds3

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

3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029822) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029822
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c(C)c1
InChIInChI=1S/C21H22ClN3O3S/c1-14-6-7-18(15(2)12-14)29(27,28)25-10-8-21(9-11-25)23-19(20(26)24-21)16-4-3-5-17(22)13-16/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)
InChIKeyCUZQEOIIDWIPTQ-UHFFFAOYSA-N
XLogP3.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029742
8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53088051
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029773
3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029837
8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029737
8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029512
3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029834
3-(3-methylphenyl)-8-[(4-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20962387
8-(4-ethylphenyl)sulfonyl-3-(3-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029804
3-(3-chlorophenyl)-5-(2,4-dimethylphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 108780218
3-(3-methylphenyl)-8-[(3-methylphenyl)methyl]-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20962385
8-(4-ethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029731

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029822) is 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c(C)c1.
What is the InChIKey of 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is CUZQEOIIDWIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-14-6-7-18(15(2)12-14)29(27,28)25-10-8-21(9-11-25)23-19(20(26)24-21)16-4-3-5-17(22)13-16/h3-7,12-13H,8-11H2,1-2H3,(H,24,26).
What are the key properties of 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 431.95 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-8-(2,4-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).