6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C23H28N2O2S — CID 134407268

IUPAC6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCCc1c(C)c2c3c(cc(C)n3CCN2S(=O)(=O)CC)c1-c1ccc(C)cc1
InChIInChI=1S/C23H28N2O2S/c1-6-19-17(5)22-23-20(21(19)18-10-8-15(3)9-11-18)14-16(4)24(23)12-13-25(22)28(26,27)7-2/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyYIBZXANPSACMEP-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.97
Rot. Bonds4

About 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 134407268) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID134407268
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCCc1c(C)c2c3c(cc(C)n3CCN2S(=O)(=O)CC)c1-c1ccc(C)cc1
InChIInChI=1S/C23H28N2O2S/c1-6-19-17(5)22-23-20(21(19)18-10-8-15(3)9-11-18)14-16(4)24(23)12-13-25(22)28(26,27)7-2/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyYIBZXANPSACMEP-UHFFFAOYSA-N
XLogP4.97
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 134407268) is 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CCc1c(C)c2c3c(cc(C)n3CCN2S(=O)(=O)CC)c1-c1ccc(C)cc1.
What is the InChIKey of 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is YIBZXANPSACMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-6-19-17(5)22-23-20(21(19)18-10-8-15(3)9-11-18)14-16(4)24(23)12-13-25(22)28(26,27)7-2/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 396.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 134407268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).