N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide

C20H23F2IN2O4S — CID 68538902

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide (PubChem CID 68538902) has the molecular formula C20H23F2IN2O4S and a molecular weight of 552.38 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide
• PubChem CID: 68538902
• Molecular Formula: C20H23F2IN2O4S
• Molecular Weight: 552.38 g/mol
• Exact Mass: 552.04
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CCOc2ccc(I)cc21
• InChI: InChI=1S/C20H23F2IN2O4S/c1-30(27,28)25-18(8-12-6-13(21)9-14(22)7-12)19(26)11-24-17-4-5-29-20-3-2-15(23)10-16(17)20/h2-3,6-7,9-10,17-19,24-26H,4-5,8,11H2,1H3/t17-,18-,19-/m0/s1
• InChIKey: YDOITDIIZGDMPU-FHWLQOOXSA-N
• XLogP: 2.50
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide (CID 68538902) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CCOc2ccc(I)cc21.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

The InChIKey is YDOITDIIZGDMPU-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H23F2IN2O4S/c1-30(27,28)25-18(8-12-6-13(21)9-14(22)7-12)19(26)11-24-17-4-5-29-20-3-2-15(23)10-16(17)20/h2-3,6-7,9-10,17-19,24-26H,4-5,8,11H2,1H3/t17-,18-,19-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide has a molecular weight of 552.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide is sourced from PubChem (CID 68538902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).