(2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C21H33BrN2O4S — CID 54630886

About (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54630886) has the molecular formula C21H33BrN2O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 54630886
• Molecular Formula: C21H33BrN2O4S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 488.13
• IUPAC Name: (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCC2)Oc2cc(Br)ccc2S1(=O)=O
• InChI: InChI=1S/C21H33BrN2O4S/c1-15-11-24(16(2)14-25)29(26,27)21-9-8-18(22)10-19(21)28-20(15)13-23(3)12-17-6-4-5-7-17/h8-10,15-17,20,25H,4-7,11-14H2,1-3H3/t15-,16+,20+/m0/s1
• InChIKey: RITCBQYUAQAIPZ-RZQQEMMASA-N
• XLogP: 3.34
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54630886) is (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCC2)Oc2cc(Br)ccc2S1(=O)=O.

What is the InChIKey of (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is RITCBQYUAQAIPZ-RZQQEMMASA-N. The full InChI is InChI=1S/C21H33BrN2O4S/c1-15-11-24(16(2)14-25)29(26,27)21-9-8-18(22)10-19(21)28-20(15)13-23(3)12-17-6-4-5-7-17/h8-10,15-17,20,25H,4-7,11-14H2,1-3H3/t15-,16+,20+/m0/s1.

What are the key properties of (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

(2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 489.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S,5S)-8-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54630886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).