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

C21H23N3O3S2 — CID 20937552

IUPAC8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCOc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccccc4)CC3)N=C2SC)cc1
InChIInChI=1S/C21H23N3O3S2/c1-27-17-10-8-16(9-11-17)19-20(28-2)23-21(22-19)12-14-24(15-13-21)29(25,26)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeyHUJFTTJYJXXLIT-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.44
Rot. Bonds4

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

8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 20937552) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID20937552
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCOc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccccc4)CC3)N=C2SC)cc1
InChIInChI=1S/C21H23N3O3S2/c1-27-17-10-8-16(9-11-17)19-20(28-2)23-21(22-19)12-14-24(15-13-21)29(25,26)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeyHUJFTTJYJXXLIT-UHFFFAOYSA-N
XLogP3.44
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.44
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-(2,5-dimethylphenyl)sulfonyl-3-ethylsulfanyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937612
2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 46281946
8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937621
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 26203857
2-(4-fluorophenyl)sulfonyl-7-(4-methoxyphenyl)sulfonyl-2,7-diazaspiro[3.5]nonane
CID 118386146
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 20937552) is 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is COc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccccc4)CC3)N=C2SC)cc1.
What is the InChIKey of 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is HUJFTTJYJXXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-27-17-10-8-16(9-11-17)19-20(28-2)23-21(22-19)12-14-24(15-13-21)29(25,26)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3.
What are the key properties of 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 429.57 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 20937552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).