N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide

C25H27F2N7O4S2 — CID 150161885

About N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide

N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide (PubChem CID 150161885) has the molecular formula C25H27F2N7O4S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide
• PubChem CID: 150161885
• Molecular Formula: C25H27F2N7O4S2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide
• SMILES: O=S(=O)(NC12CCC(c3nnc4cnc5c(ccn5S(=O)(=O)Cc5ccccc5)n34)(CC1)CC2)N1CC(F)(F)C1
• InChI: InChI=1S/C25H27F2N7O4S2/c26-25(27)16-32(17-25)40(37,38)31-24-10-7-23(8-11-24,9-12-24)22-30-29-20-14-28-21-19(34(20)22)6-13-33(21)39(35,36)15-18-4-2-1-3-5-18/h1-6,13-14,31H,7-12,15-17H2
• InChIKey: FHPQIFGTHIVIGN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide?

The IUPAC name of N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide (CID 150161885) is N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide.

What is the SMILES notation for N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide?

The canonical SMILES for N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide is O=S(=O)(NC12CCC(c3nnc4cnc5c(ccn5S(=O)(=O)Cc5ccccc5)n34)(CC1)CC2)N1CC(F)(F)C1.

What is the InChIKey of N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide?

The InChIKey is FHPQIFGTHIVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4S2/c26-25(27)16-32(17-25)40(37,38)31-24-10-7-23(8-11-24,9-12-24)22-30-29-20-14-28-21-19(34(20)22)6-13-33(21)39(35,36)15-18-4-2-1-3-5-18/h1-6,13-14,31H,7-12,15-17H2.

What are the key properties of N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide?

N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide has a molecular weight of 591.67 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-benzylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]-3,3-difluoroazetidine-1-sulfonamide is sourced from PubChem (CID 150161885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).