5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C22H17N5O2S — CID 139226674

IUPAC5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(-c3ccccc3)c(S(=O)(=O)c3ccccc3)nnc21
InChIInChI=1S/C22H17N5O2S/c1-14-13-15(2)23-20-18(14)21-24-25-22(30(28,29)17-11-7-4-8-12-17)19(27(21)26-20)16-9-5-3-6-10-16/h3-13H,1-2H3
InChIKeyFWHWUXCUPUTMQB-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.79
Rot. Bonds3

About 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 139226674) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID139226674
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(-c3ccccc3)c(S(=O)(=O)c3ccccc3)nnc21
InChIInChI=1S/C22H17N5O2S/c1-14-13-15(2)23-20-18(14)21-24-25-22(30(28,29)17-11-7-4-8-12-17)19(27(21)26-20)16-9-5-3-6-10-16/h3-13H,1-2H3
InChIKeyFWHWUXCUPUTMQB-UHFFFAOYSA-N
XLogP3.79
TPSA90.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene with MolForge

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Related Compounds

8-(3-chlorophenyl)-7-methyl-3-(4-methylphenyl)sulfonyl-4-phenylpyrazolo[5,1-c][1,2,4]triazine
CID 134717316
5-bromo-13-(4-chlorophenyl)-11-methyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 10623456
6-(benzenesulfonyl)-3-bromo-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 1214626
4-(3-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916266
3-(benzenesulfonyl)-N,N-diethyl-8-methyltriazolo[1,5-a]quinazolin-5-amine
CID 46880599
2-(benzenesulfonyl)-3-methylquinoxaline
CID 1202768
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
3-(benzenesulfonyl)-5,7-dimethyl-2-piperidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 159313024
3-(benzenesulfonyl)-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 44516817
3-(benzenesulfonyl)-1,5-dimethyl-2-phenylpyrrole
CID 14006847
4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916315
4-(4-chlorophenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916181

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 139226674) is 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(C)c2c(n1)nn1c(-c3ccccc3)c(S(=O)(=O)c3ccccc3)nnc21.
What is the InChIKey of 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is FWHWUXCUPUTMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-14-13-15(2)23-20-18(14)21-24-25-22(30(28,29)17-11-7-4-8-12-17)19(27(21)26-20)16-9-5-3-6-10-16/h3-13H,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 415.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-11,13-dimethyl-6-phenyl-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 139226674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).