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

C23H27N3O4S2 — CID 20937603

IUPAC3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O4S2/c1-4-31-22-21(17-5-7-18(29-2)8-6-17)24-23(25-22)13-15-26(16-14-23)32(27,28)20-11-9-19(30-3)10-12-20/h5-12H,4,13-16H2,1-3H3
InChIKeyQWXIYDMVQIYHHC-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.84
Rot. Bonds6

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

3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 20937603) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID20937603
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O4S2/c1-4-31-22-21(17-5-7-18(29-2)8-6-17)24-23(25-22)13-15-26(16-14-23)32(27,28)20-11-9-19(30-3)10-12-20/h5-12H,4,13-16H2,1-3H3
InChIKeyQWXIYDMVQIYHHC-UHFFFAOYSA-N
XLogP3.84
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937612
8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937552
8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937621
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843787
1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 7130162
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-(triazol-2-yl)piperidine
CID 121165211
ethene;1-(4-methoxyphenyl)sulfonylpiperidin-4-one
CID 67569957
2-(4-fluorophenyl)sulfonyl-7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonane
CID 118386146
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 20937603) is 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is CCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccc(OC)cc1.
What is the InChIKey of 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is QWXIYDMVQIYHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-4-31-22-21(17-5-7-18(29-2)8-6-17)24-23(25-22)13-15-26(16-14-23)32(27,28)20-11-9-19(30-3)10-12-20/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 473.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(4-methoxyphenyl)-8-(4-methoxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 20937603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).