5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C25H22F2N4O5S — CID 86705692

IUPAC5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C25H22F2N4O5S/c1-4-29-22-15(14-30(25(29)32)23-20(26)18(35-2)12-19(36-3)21(23)27)13-28-24-17(22)10-11-31(24)37(33,34)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3
InChIKeyQVSYJSYJYSYPEA-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.54
Rot. Bonds6

About 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705692) has the molecular formula C25H22F2N4O5S and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705692
Molecular FormulaC25H22F2N4O5S
Molecular Weight528.54 g/mol
Exact Mass528.13
IUPAC Name5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C25H22F2N4O5S/c1-4-29-22-15(14-30(25(29)32)23-20(26)18(35-2)12-19(36-3)21(23)27)13-28-24-17(22)10-11-31(24)37(33,34)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3
InChIKeyQVSYJSYJYSYPEA-UHFFFAOYSA-N
XLogP4.54
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Related Compounds

5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705619
5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-fluoroethyl)-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705741
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 72945048
5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-N-methylpyridine-2-carboxamide
CID 122474382
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-13-(2-fluorophenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90030741
[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol
CID 172828766
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705704
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 129193168
11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90051053
(2S)-2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-8-oxo-6,9-dihydropyrrolo[2,3-c][2,7]naphthyridin-3-yl]amino]-3-hydroxypropanal
CID 90051210
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705692) is 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c21.
What is the InChIKey of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is QVSYJSYJYSYPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O5S/c1-4-29-22-15(14-30(25(29)32)23-20(26)18(35-2)12-19(36-3)21(23)27)13-28-24-17(22)10-11-31(24)37(33,34)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 528.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).