3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C24H20N6O2S — CID 67362340

IUPAC3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccncc34)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C24H20N6O2S/c1-15-4-6-17(7-5-15)33(31,32)30-22(20-14-28(2)21-8-9-25-13-19(20)21)10-18-23-16(11-26-24(18)30)12-27-29(23)3/h4-14H,1-3H3
InChIKeyCBQZHWGJWFKSHD-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.02
Rot. Bonds3

About 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-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-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67362340) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-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-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67362340
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccncc34)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C24H20N6O2S/c1-15-4-6-17(7-5-15)33(31,32)30-22(20-14-28(2)21-8-9-25-13-19(20)21)10-18-23-16(11-26-24(18)30)12-27-29(23)3/h4-14H,1-3H3
InChIKeyCBQZHWGJWFKSHD-UHFFFAOYSA-N
XLogP4.02
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-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-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67362340) is 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-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-(1-methylpyrrolo[3,2-c]pyridin-3-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-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)c4ccncc34)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is CBQZHWGJWFKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-15-4-6-17(7-5-15)33(31,32)30-22(20-14-28(2)21-8-9-25-13-19(20)21)10-18-23-16(11-26-24(18)30)12-27-29(23)3/h4-14H,1-3H3.
What are the key properties of 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-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-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 456.53 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-(4-methylphenyl)sulfonyl-11-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 67362340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).