N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide

C31H37F2N3O5S — CID 54632266

About N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide

N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide (PubChem CID 54632266) has the molecular formula C31H37F2N3O5S and a molecular weight of 601.72 g/mol. Its IUPAC name is N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide
• PubChem CID: 54632266
• Molecular Formula: C31H37F2N3O5S
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C
• InChI: InChI=1S/C31H37F2N3O5S/c1-20-7-6-8-26(13-20)42(38,39)34-25-10-11-27-29(15-25)41-19-22(3)36(17-23-14-24(32)9-12-28(23)33)16-21(2)30(40-5)18-35(4)31(27)37/h6-15,21-22,30,34H,16-19H2,1-5H3/t21-,22-,30-/m1/s1
• InChIKey: ISBXBHMWWTXXGE-NPKFRGRUSA-N
• XLogP: 5.08
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide?

The IUPAC name of N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide (CID 54632266) is N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide is CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2OC[C@@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C.

What is the InChIKey of N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide?

The InChIKey is ISBXBHMWWTXXGE-NPKFRGRUSA-N. The full InChI is InChI=1S/C31H37F2N3O5S/c1-20-7-6-8-26(13-20)42(38,39)34-25-10-11-27-29(15-25)41-19-22(3)36(17-23-14-24(32)9-12-28(23)33)16-21(2)30(40-5)18-35(4)31(27)37/h6-15,21-22,30,34H,16-19H2,1-5H3/t21-,22-,30-/m1/s1.

What are the key properties of N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide?

N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide has a molecular weight of 601.72 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,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-15-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 54632266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).