4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide

C24H33N3O6S — CID 54632460

About 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide

4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (PubChem CID 54632460) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
• PubChem CID: 54632460
• Molecular Formula: C24H33N3O6S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1
• InChI: InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m1/s1
• InChIKey: ZTWKONBDQSNZML-SAHWJRBASA-N
• XLogP: 2.59
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (CID 54632460) is 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@H](C)CN[C@@H](C)CO3)cc1.

What is the InChIKey of 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The InChIKey is ZTWKONBDQSNZML-SAHWJRBASA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m1/s1.

What are the key properties of 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 54632460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).