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

C25H35N3O5S — CID 54634639

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

N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide (PubChem CID 54634639) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
• PubChem CID: 54634639
• Molecular Formula: C25H35N3O5S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C
• InChI: InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-12-11-21(26-34(5,30)31)13-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24-/m1/s1
• InChIKey: WJBWAEMDDWABOV-YDIMBITNSA-N
• XLogP: 3.06
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide (CID 54634639) is N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide.

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

The canonical SMILES for N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide is CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(Cc2ccccc2)C[C@H]1C.

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

The InChIKey is WJBWAEMDDWABOV-YDIMBITNSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-12-11-21(26-34(5,30)31)13-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24-/m1/s1.

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

N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide is sourced from PubChem (CID 54634639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).