N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide

C28H33N3O5S — CID 46903446

IUPACN-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(-c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C28H33N3O5S/c1-19-10-12-24(13-11-19)37(34,35)30(4)17-26-20(2)16-31(21(3)18-32)28(33)25-14-23(15-29-27(25)36-26)22-8-6-5-7-9-22/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26+/m0/s1
InChIKeyGJQADFDKAUPHPP-ISJBWFOZSA-N
MW523.66 g/mol
LogP3.60
Rot. Bonds7

About N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide

N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 46903446) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID46903446
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(-c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C28H33N3O5S/c1-19-10-12-24(13-11-19)37(34,35)30(4)17-26-20(2)16-31(21(3)18-32)28(33)25-14-23(15-29-27(25)36-26)22-8-6-5-7-9-22/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26+/m0/s1
InChIKeyGJQADFDKAUPHPP-ISJBWFOZSA-N
XLogP3.60
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide (CID 46903446) is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(-c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is GJQADFDKAUPHPP-ISJBWFOZSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-19-10-12-24(13-11-19)37(34,35)30(4)17-26-20(2)16-31(21(3)18-32)28(33)25-14-23(15-29-27(25)36-26)22-8-6-5-7-9-22/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26+/m0/s1.
What are the key properties of N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide?
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 46903446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).