12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C23H21N5O2S — CID 67363658

IUPAC12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4cccnc4)nn(C)c3c12
InChIInChI=1S/C23H21N5O2S/c1-4-16-14-28(31(29,30)18-9-7-15(2)8-10-18)23-20(16)22-19(13-25-23)21(26-27(22)3)17-6-5-11-24-12-17/h5-14H,4H2,1-3H3
InChIKeyZUBPBTIEZFVYBO-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.09
Rot. Bonds4

About 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67363658) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67363658
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4cccnc4)nn(C)c3c12
InChIInChI=1S/C23H21N5O2S/c1-4-16-14-28(31(29,30)18-9-7-15(2)8-10-18)23-20(16)22-19(13-25-23)21(26-27(22)3)17-6-5-11-24-12-17/h5-14H,4H2,1-3H3
InChIKeyZUBPBTIEZFVYBO-UHFFFAOYSA-N
XLogP4.09
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67363658) is 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-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 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is CCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4cccnc4)nn(C)c3c12.
What is the InChIKey of 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is ZUBPBTIEZFVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-4-16-14-28(31(29,30)18-9-7-15(2)8-10-18)23-20(16)22-19(13-25-23)21(26-27(22)3)17-6-5-11-24-12-17/h5-14H,4H2,1-3H3.
What are the key properties of 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-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 431.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-5-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 67363658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).