8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene

C24H29N3O3S2 — CID 20937612

IUPAC8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCCSC1=NC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C24H29N3O3S2/c1-5-31-23-22(19-8-10-20(30-4)11-9-19)25-24(26-23)12-14-27(15-13-24)32(28,29)21-16-17(2)6-7-18(21)3/h6-11,16H,5,12-15H2,1-4H3
InChIKeyIYYPRJZVSHZQOU-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.45
Rot. Bonds5

About 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene

8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 20937612) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID20937612
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCCSC1=NC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C24H29N3O3S2/c1-5-31-23-22(19-8-10-20(30-4)11-9-19)25-24(26-23)12-14-27(15-13-24)32(28,29)21-16-17(2)6-7-18(21)3/h6-11,16H,5,12-15H2,1-4H3
InChIKeyIYYPRJZVSHZQOU-UHFFFAOYSA-N
XLogP4.45
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937603
8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937621
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
CID 8694162
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029837
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 5174175
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 71903899
1-(2,5-dimethylphenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858585
N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 53209604

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 20937612) is 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene is CCSC1=NC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)N=C1c1ccc(OC)cc1.
What is the InChIKey of 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is IYYPRJZVSHZQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-5-31-23-22(19-8-10-20(30-4)11-9-19)25-24(26-23)12-14-27(15-13-24)32(28,29)21-16-17(2)6-7-18(21)3/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene?
8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 471.65 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 20937612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).