3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide

C26H26N6O5S2 — CID 118481468

About 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide

3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide (PubChem CID 118481468) has the molecular formula C26H26N6O5S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
• PubChem CID: 118481468
• Molecular Formula: C26H26N6O5S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.14
• IUPAC Name: 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
• SMILES: COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](c3nnc4cnc5c(ccn5S(=O)(=O)c5ccc(C)cc5)n34)C2)c1
• InChI: InChI=1S/C26H26N6O5S2/c1-17-6-10-21(11-7-17)39(35,36)31-13-12-23-26(31)27-16-24-28-29-25(32(23)24)18-8-9-19(14-18)30-38(33,34)22-5-3-4-20(15-22)37-2/h3-7,10-13,15-16,18-19,30H,8-9,14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: GHVKTBSPMFMNPT-MOPGFXCFSA-N
• XLogP: 3.25
• TPSA: 137.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

The IUPAC name of 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide (CID 118481468) is 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide.

What is the SMILES notation for 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

The canonical SMILES for 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide is COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](c3nnc4cnc5c(ccn5S(=O)(=O)c5ccc(C)cc5)n34)C2)c1.

What is the InChIKey of 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

The InChIKey is GHVKTBSPMFMNPT-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H26N6O5S2/c1-17-6-10-21(11-7-17)39(35,36)31-13-12-23-26(31)27-16-24-28-29-25(32(23)24)18-8-9-19(14-18)30-38(33,34)22-5-3-4-20(15-22)37-2/h3-7,10-13,15-16,18-19,30H,8-9,14H2,1-2H3/t18-,19+/m1/s1.

What are the key properties of 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide has a molecular weight of 566.67 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 118481468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).