(2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C23H28BrNO5S — CID 59396723

About (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

(2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 59396723) has the molecular formula C23H28BrNO5S and a molecular weight of 510.45 g/mol. Its IUPAC name is (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

• Compound Name: (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
• PubChem CID: 59396723
• Molecular Formula: C23H28BrNO5S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 509.09
• IUPAC Name: (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
• SMILES: COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)c(Br)c1)[C@H](C)S2(=O)=O
• InChI: InChI=1S/C23H28BrNO5S/c1-16-22(30-23-20(28-2)7-5-8-21(23)31(16,26)27)17-9-10-19(18(24)15-17)29-14-6-13-25-11-3-4-12-25/h5,7-10,15-16,22H,3-4,6,11-14H2,1-2H3/t16-,22+/m0/s1
• InChIKey: OTNYSPHIELMHKR-KSFYIVLOSA-N
• XLogP: 4.62
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

The IUPAC name of (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 59396723) is (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

What is the SMILES notation for (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

The canonical SMILES for (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)c(Br)c1)[C@H](C)S2(=O)=O.

What is the InChIKey of (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

The InChIKey is OTNYSPHIELMHKR-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H28BrNO5S/c1-16-22(30-23-20(28-2)7-5-8-21(23)31(16,26)27)17-9-10-19(18(24)15-17)29-14-6-13-25-11-3-4-12-25/h5,7-10,15-16,22H,3-4,6,11-14H2,1-2H3/t16-,22+/m0/s1.

What are the key properties of (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?

(2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 510.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 59396723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).