10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H21N5O2S — CID 58382167

IUPAC10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCS(=O)(=O)c1ccc(-c2nc([C@H]3CCCNC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C20H21N5O2S/c1-28(26,27)15-6-4-13(5-7-15)18-17-12-23-19-16(8-10-22-19)25(17)20(24-18)14-3-2-9-21-11-14/h4-8,10,12,14,21-22H,2-3,9,11H2,1H3/t14-/m0/s1
InChIKeyZVKPIPIVARQDAP-AWEZNQCLSA-N
MW395.49 g/mol
LogP2.75
Rot. Bonds3

About 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382167) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382167
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCS(=O)(=O)c1ccc(-c2nc([C@H]3CCCNC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C20H21N5O2S/c1-28(26,27)15-6-4-13(5-7-15)18-17-12-23-19-16(8-10-22-19)25(17)20(24-18)14-3-2-9-21-11-14/h4-8,10,12,14,21-22H,2-3,9,11H2,1H3/t14-/m0/s1
InChIKeyZVKPIPIVARQDAP-AWEZNQCLSA-N
XLogP2.75
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382167) is 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CS(=O)(=O)c1ccc(-c2nc([C@H]3CCCNC3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ZVKPIPIVARQDAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-28(26,27)15-6-4-13(5-7-15)18-17-12-23-19-16(8-10-22-19)25(17)20(24-18)14-3-2-9-21-11-14/h4-8,10,12,14,21-22H,2-3,9,11H2,1H3/t14-/m0/s1.
What are the key properties of 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 395.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).