4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide

C35H38FN3O6S — CID 44500089

About 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide

4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide (PubChem CID 44500089) has the molecular formula C35H38FN3O6S and a molecular weight of 647.77 g/mol. Its IUPAC name is 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide
• PubChem CID: 44500089
• Molecular Formula: C35H38FN3O6S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.25
• IUPAC Name: 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O
• InChI: InChI=1S/C35H38FN3O6S/c1-24-20-39(25(2)23-40)35(41)31-10-7-11-32(37-46(42,43)30-18-14-27(36)15-19-30)34(31)45-33(24)22-38(3)21-26-12-16-29(17-13-26)44-28-8-5-4-6-9-28/h4-19,24-25,33,37,40H,20-23H2,1-3H3/t24-,25+,33-/m0/s1
• InChIKey: ATQDNBRWFQIESM-DVIHYUSWSA-N
• XLogP: 5.77
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide (CID 44500089) is 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O.

What is the InChIKey of 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide?

The InChIKey is ATQDNBRWFQIESM-DVIHYUSWSA-N. The full InChI is InChI=1S/C35H38FN3O6S/c1-24-20-39(25(2)23-40)35(41)31-10-7-11-32(37-46(42,43)30-18-14-27(36)15-19-30)34(31)45-33(24)22-38(3)21-26-12-16-29(17-13-26)44-28-8-5-4-6-9-28/h4-19,24-25,33,37,40H,20-23H2,1-3H3/t24-,25+,33-/m0/s1.

What are the key properties of 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide?

4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide has a molecular weight of 647.77 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide is sourced from PubChem (CID 44500089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).