4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C23H27N7O3S2 — CID 177372796

IUPAC4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C23H27N7O3S2/c1-28-11-8-16(9-12-28)27-35(32,33)17-6-4-15(5-7-17)25-23-24-14-19-21(26-23)29(2)18-10-13-34-20(18)22(31)30(19)3/h4-7,10,13-14,16,27H,8-9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyKVNLGIMGIRGSHA-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.01
Rot. Bonds5

About 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 177372796) has the molecular formula C23H27N7O3S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID177372796
Molecular FormulaC23H27N7O3S2
Molecular Weight513.65 g/mol
Exact Mass513.16
IUPAC Name4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C23H27N7O3S2/c1-28-11-8-16(9-12-28)27-35(32,33)17-6-4-15(5-7-17)25-23-24-14-19-21(26-23)29(2)18-10-13-34-20(18)22(31)30(19)3/h4-7,10,13-14,16,27H,8-9,11-12H2,1-3H3,(H,24,25,26)
InChIKeyKVNLGIMGIRGSHA-UHFFFAOYSA-N
XLogP3.01
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 177372796) is 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1.
What is the InChIKey of 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is KVNLGIMGIRGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S2/c1-28-11-8-16(9-12-28)27-35(32,33)17-6-4-15(5-7-17)25-23-24-14-19-21(26-23)29(2)18-10-13-34-20(18)22(31)30(19)3/h4-7,10,13-14,16,27H,8-9,11-12H2,1-3H3,(H,24,25,26).
What are the key properties of 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 513.65 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 177372796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).