N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide

C26H33N3O8S — CID 54633060

About N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide

N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide (PubChem CID 54633060) has the molecular formula C26H33N3O8S and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
• PubChem CID: 54633060
• Molecular Formula: C26H33N3O8S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
• SMILES: CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C
• InChI: InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17+,24+/m1/s1
• InChIKey: JZGYUICVYOVPMO-KCYKTTMJSA-N
• XLogP: 2.43
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?

The IUPAC name of N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide (CID 54633060) is N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide.

What is the SMILES notation for N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?

The canonical SMILES for N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide is CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@H]1C.

What is the InChIKey of N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?

The InChIKey is JZGYUICVYOVPMO-KCYKTTMJSA-N. The full InChI is InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17+,24+/m1/s1.

What are the key properties of N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?

N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide has a molecular weight of 547.63 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 54633060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).