3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C21H17N5O2S — CID 67362793

IUPAC3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccncc3)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C21H17N5O2S/c1-14-3-5-17(6-4-14)29(27,28)26-19(15-7-9-22-10-8-15)11-18-20-16(12-23-21(18)26)13-24-25(20)2/h3-13H,1-2H3
InChIKeyKGUDTNCRUFIMBJ-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.53
Rot. Bonds3

About 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67362793) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67362793
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccncc3)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C21H17N5O2S/c1-14-3-5-17(6-4-14)29(27,28)26-19(15-7-9-22-10-8-15)11-18-20-16(12-23-21(18)26)13-24-25(20)2/h3-13H,1-2H3
InChIKeyKGUDTNCRUFIMBJ-UHFFFAOYSA-N
XLogP3.53
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67362793) is 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1ccc(S(=O)(=O)n2c(-c3ccncc3)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is KGUDTNCRUFIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-14-3-5-17(6-4-14)29(27,28)26-19(15-7-9-22-10-8-15)11-18-20-16(12-23-21(18)26)13-24-25(20)2/h3-13H,1-2H3.
What are the key properties of 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 403.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-(4-methylphenyl)sulfonyl-11-pyridin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 67362793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).