(3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C25H23BrN4O4S — CID 51359732

About (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359732) has the molecular formula C25H23BrN4O4S and a molecular weight of 555.45 g/mol. Its IUPAC name is (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

• Compound Name: (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
• PubChem CID: 51359732
• Molecular Formula: C25H23BrN4O4S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.06
• IUPAC Name: (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
• SMILES: COc1ccc(Cn2cc(CN3[C@@H](c4ccccc4)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1
• InChI: InChI=1S/C25H23BrN4O4S/c1-33-22-10-7-18(8-11-22)14-29-15-21(27-28-29)16-30-23(19-5-3-2-4-6-19)17-34-24-13-20(26)9-12-25(24)35(30,31)32/h2-13,15,23H,14,16-17H2,1H3/t23-/m1/s1
• InChIKey: RXXJXWWECCTUHF-HSZRJFAPSA-N
• XLogP: 4.42
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?

The IUPAC name of (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359732) is (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

What is the SMILES notation for (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?

The canonical SMILES for (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is COc1ccc(Cn2cc(CN3[C@@H](c4ccccc4)COc4cc(Br)ccc4S3(=O)=O)nn2)cc1.

What is the InChIKey of (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?

The InChIKey is RXXJXWWECCTUHF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23BrN4O4S/c1-33-22-10-7-18(8-11-22)14-29-15-21(27-28-29)16-30-23(19-5-3-2-4-6-19)17-34-24-13-20(26)9-12-25(24)35(30,31)32/h2-13,15,23H,14,16-17H2,1H3/t23-/m1/s1.

What are the key properties of (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?

(3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 555.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).