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

C30H34F3N3O5S — CID 54633506

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

N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide (PubChem CID 54633506) has the molecular formula C30H34F3N3O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide
• PubChem CID: 54633506
• Molecular Formula: C30H34F3N3O5S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.22
• IUPAC Name: N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C
• InChI: InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20-,29+/m0/s1
• InChIKey: DXCXCRUBZQZACJ-QWQFASRJSA-N
• XLogP: 4.91
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide (CID 54633506) is N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide.

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

The canonical SMILES for N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide is CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@@H]1C.

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

The InChIKey is DXCXCRUBZQZACJ-QWQFASRJSA-N. The full InChI is InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20-,29+/m0/s1.

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

N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide has a molecular weight of 605.68 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 54633506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).