8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene

C25H31N3O4S2 — CID 20937621

IUPAC8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C25H31N3O4S2/c1-5-16-33-24-23(19-8-6-18(2)7-9-19)26-25(27-24)12-14-28(15-13-25)34(29,30)20-10-11-21(31-3)22(17-20)32-4/h6-11,17H,5,12-16H2,1-4H3
InChIKeyFUDPLHFKNRZEFU-UHFFFAOYSA-N
MW501.67 g/mol
LogP4.54
Rot. Bonds7

About 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene

8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 20937621) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID20937621
Molecular FormulaC25H31N3O4S2
Molecular Weight501.67 g/mol
Exact Mass501.18
IUPAC Name8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)N=C1c1ccc(C)cc1
InChIInChI=1S/C25H31N3O4S2/c1-5-16-33-24-23(19-8-6-18(2)7-9-19)26-25(27-24)12-14-28(15-13-25)34(29,30)20-10-11-21(31-3)22(17-20)32-4/h6-11,17H,5,12-16H2,1-4H3
InChIKeyFUDPLHFKNRZEFU-UHFFFAOYSA-N
XLogP4.54
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
8-(benzenesulfonyl)-2-(4-methoxyphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 20937552
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
8-(3,4-dimethoxyphenyl)sulfonyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16826034
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 53130632
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 1088778
1-(3,4-dimethoxyphenyl)sulfonyl-N-methyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 30856966

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 20937621) is 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)N=C1c1ccc(C)cc1.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is FUDPLHFKNRZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-5-16-33-24-23(19-8-6-18(2)7-9-19)26-25(27-24)12-14-28(15-13-25)34(29,30)20-10-11-21(31-3)22(17-20)32-4/h6-11,17H,5,12-16H2,1-4H3.
What are the key properties of 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene?
8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 501.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)sulfonyl-2-(4-methylphenyl)-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 20937621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).