13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C20H25N3O5S — CID 156610509

IUPAC13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H25N3O5S/c1-4-19-21-16-10-13-6-5-12(9-15(16)20(24)22-19)23(13)29(25,26)18-11-14(27-2)7-8-17(18)28-3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,24)
InChIKeySTEKBIVHETXEAD-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.67
Rot. Bonds5

About 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 156610509) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID156610509
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C20H25N3O5S/c1-4-19-21-16-10-13-6-5-12(9-15(16)20(24)22-19)23(13)29(25,26)18-11-14(27-2)7-8-17(18)28-3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,24)
InChIKeySTEKBIVHETXEAD-UHFFFAOYSA-N
XLogP1.67
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

12-(2,5-dimethoxyphenyl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156610032
12-(2,5-dimethoxyphenyl)sulfonyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 156609976
(1R,10R)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916389
(1S,10S)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916388
(1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137256767
6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893906
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 156610220
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-ethyl-1,3,4-thiadiazole
CID 30864220
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151428
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843

Frequently Asked Questions

What is the IUPAC name of 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 156610509) is 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1S(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is STEKBIVHETXEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-19-21-16-10-13-6-5-12(9-15(16)20(24)22-19)23(13)29(25,26)18-11-14(27-2)7-8-17(18)28-3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,24).
What are the key properties of 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 419.50 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,5-dimethoxyphenyl)sulfonyl-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 156610509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).