13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C22H24N6O4S2 — CID 137397033

IUPAC13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
InChIInChI=1S/C22H24N6O4S2/c1-26-17-9-12-33-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-16(6-4-14)34(31,32)28-10-7-15(29)8-11-28/h3-6,9,12-13,15,29H,7-8,10-11H2,1-2H3,(H,23,24,25)
InChIKeyBZTOCUVZNBVOFY-UHFFFAOYSA-N
MW500.61 g/mol
LogP2.79
Rot. Bonds4

About 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 137397033) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID137397033
Molecular FormulaC22H24N6O4S2
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
InChIInChI=1S/C22H24N6O4S2/c1-26-17-9-12-33-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-16(6-4-14)34(31,32)28-10-7-15(29)8-11-28/h3-6,9,12-13,15,29H,7-8,10-11H2,1-2H3,(H,23,24,25)
InChIKeyBZTOCUVZNBVOFY-UHFFFAOYSA-N
XLogP2.79
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 137397033) is 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21.
What is the InChIKey of 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is BZTOCUVZNBVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-26-17-9-12-33-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-16(6-4-14)34(31,32)28-10-7-15(29)8-11-28/h3-6,9,12-13,15,29H,7-8,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 500.61 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(4-hydroxypiperidin-1-yl)sulfonylanilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 137397033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).