10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C19H20N6O2S — CID 67343253

IUPAC10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCC1(n2nnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCNCC1
InChIInChI=1S/C19H20N6O2S/c1-19(8-10-20-11-9-19)25-17-15-7-12-24(18(15)21-13-16(17)22-23-25)28(26,27)14-5-3-2-4-6-14/h2-7,12-13,20H,8-11H2,1H3
InChIKeyWZYNBEBKDXDZJC-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.12
Rot. Bonds3

About 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67343253) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67343253
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCC1(n2nnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCNCC1
InChIInChI=1S/C19H20N6O2S/c1-19(8-10-20-11-9-19)25-17-15-7-12-24(18(15)21-13-16(17)22-23-25)28(26,27)14-5-3-2-4-6-14/h2-7,12-13,20H,8-11H2,1H3
InChIKeyWZYNBEBKDXDZJC-UHFFFAOYSA-N
XLogP2.12
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67343253) is 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is CC1(n2nnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCNCC1.
What is the InChIKey of 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is WZYNBEBKDXDZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-19(8-10-20-11-9-19)25-17-15-7-12-24(18(15)21-13-16(17)22-23-25)28(26,27)14-5-3-2-4-6-14/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 396.48 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-3-(4-methylpiperidin-4-yl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 67343253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).