tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide

C43H48N12O6S2 — CID 67343363

About tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide

tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 67343363) has the molecular formula C43H48N12O6S2 and a molecular weight of 893.07 g/mol. Its IUPAC name is tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 67343363
• Molecular Formula: C43H48N12O6S2
• Molecular Weight: 893.07 g/mol
• Exact Mass: 892.33
• IUPAC Name: tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.CS(=O)(=O)Nc1ccc(N2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)nc1
• InChI: InChI=1S/C24H27N5O4S.C19H21N7O2S/c1-24(2,3)33-23(30)27-12-9-17(10-13-27)28-16-26-20-15-25-22-19(21(20)28)11-14-29(22)34(31,32)18-7-5-4-6-8-18;1-29(27,28)24-13-2-3-17(21-10-13)25-8-5-14(6-9-25)26-12-23-16-11-22-19-15(18(16)26)4-7-20-19/h4-8,11,14-17H,9-10,12-13H2,1-3H3;2-4,7,10-12,14,24H,5-6,8-9H2,1H3,(H,20,22)
• InChIKey: MCTGAVWVWRGYGM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 208.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.07
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide (CID 67343363) is tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide is CC(C)(C)OC(=O)N1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.CS(=O)(=O)Nc1ccc(N2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)nc1.

What is the InChIKey of tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is MCTGAVWVWRGYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S.C19H21N7O2S/c1-24(2,3)33-23(30)27-12-9-17(10-13-27)28-16-26-20-15-25-22-19(21(20)28)11-14-29(22)34(31,32)18-7-5-4-6-8-18;1-29(27,28)24-13-2-3-17(21-10-13)25-8-5-14(6-9-25)26-12-23-16-11-22-19-15(18(16)26)4-7-20-19/h4-8,11,14-17H,9-10,12-13H2,1-3H3;2-4,7,10-12,14,24H,5-6,8-9H2,1H3,(H,20,22).

What are the key properties of tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide?

tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 893.07 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate;N-[6-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 67343363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).