4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide

C23H29N5O4S2 — CID 4837630

About 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide

4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide (PubChem CID 4837630) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide
• PubChem CID: 4837630
• Molecular Formula: C23H29N5O4S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
• InChI: InChI=1S/C23H29N5O4S2/c1-27(2)34(29,30)15-7-8-18(31-3)17(13-15)24-22-21-16-5-4-6-19(16)33-23(21)26-20(25-22)14-28-9-11-32-12-10-28/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,24,25,26)
• InChIKey: GDWFPTKHYYNGTH-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide?

The IUPAC name of 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide (CID 4837630) is 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3.

What is the InChIKey of 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide?

The InChIKey is GDWFPTKHYYNGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-27(2)34(29,30)15-7-8-18(31-3)17(13-15)24-22-21-16-5-4-6-19(16)33-23(21)26-20(25-22)14-28-9-11-32-12-10-28/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,24,25,26).

What are the key properties of 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide?

4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N,N-dimethyl-3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]benzenesulfonamide is sourced from PubChem (CID 4837630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).