13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C21H23N5O3S — CID 71264195

IUPAC13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESO=C1NCc2cnc3[nH]ccc3c2N1C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O3S/c27-21-24-13-16-12-23-20-18(6-9-22-20)19(16)26(21)17-7-10-25(11-8-17)30(28,29)14-15-4-2-1-3-5-15/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,22,23)(H,24,27)
InChIKeyAHNVVSPIZGBJPS-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.59
Rot. Bonds4

About 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 71264195) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID71264195
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESO=C1NCc2cnc3[nH]ccc3c2N1C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H23N5O3S/c27-21-24-13-16-12-23-20-18(6-9-22-20)19(16)26(21)17-7-10-25(11-8-17)30(28,29)14-15-4-2-1-3-5-15/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,22,23)(H,24,27)
InChIKeyAHNVVSPIZGBJPS-UHFFFAOYSA-N
XLogP2.59
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 71264195) is 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is O=C1NCc2cnc3[nH]ccc3c2N1C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is AHNVVSPIZGBJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-21-24-13-16-12-23-20-18(6-9-22-20)19(16)26(21)17-7-10-25(11-8-17)30(28,29)14-15-4-2-1-3-5-15/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,22,23)(H,24,27).
What are the key properties of 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 425.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 71264195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).