N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide

C29H36N4O5S — CID 54636458

About N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (PubChem CID 54636458) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
• PubChem CID: 54636458
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C
• InChI: InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-13-12-24(31-39(35,36)25-10-6-5-7-11-25)15-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28-/m0/s1
• InChIKey: LUNHJMCTHQBPQX-VPYPWEPUSA-N
• XLogP: 3.89
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (CID 54636458) is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

What is the SMILES notation for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The canonical SMILES for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C.

What is the InChIKey of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The InChIKey is LUNHJMCTHQBPQX-VPYPWEPUSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-13-12-24(31-39(35,36)25-10-6-5-7-11-25)15-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28-/m0/s1.

What are the key properties of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide has a molecular weight of 552.70 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 54636458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).