12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H18N4O2S — CID 58382077

IUPAC12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H18N4O2S/c1-11(2)25(23,24)14-6-4-13(5-7-14)17-16-10-20-18-15(8-9-19-18)22(16)12(3)21-17/h4-11,19H,1-3H3
InChIKeyQFAJEIYSWOFILF-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.37
Rot. Bonds3

About 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382077) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382077
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H18N4O2S/c1-11(2)25(23,24)14-6-4-13(5-7-14)17-16-10-20-18-15(8-9-19-18)22(16)12(3)21-17/h4-11,19H,1-3H3
InChIKeyQFAJEIYSWOFILF-UHFFFAOYSA-N
XLogP3.37
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382077) is 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is QFAJEIYSWOFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11(2)25(23,24)14-6-4-13(5-7-14)17-16-10-20-18-15(8-9-19-18)22(16)12(3)21-17/h4-11,19H,1-3H3.
What are the key properties of 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 354.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).