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

C23H29BrN2O6S — CID 46904126

IUPAC(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29BrN2O6S/c1-15-10-26(16(2)13-27)33(28,29)23-7-5-18(24)9-21(23)32-22(15)12-25(3)11-17-4-6-19-20(8-17)31-14-30-19/h4-9,15-16,22,27H,10-14H2,1-3H3/t15-,16+,22-/m1/s1
InChIKeyWSJCKGXDVCNJDF-ZMPRRUGASA-N
MW541.46 g/mol
LogP3.08
Rot. Bonds6

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

(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 46904126) has the molecular formula C23H29BrN2O6S and a molecular weight of 541.46 g/mol. Its IUPAC name is (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID46904126
Molecular FormulaC23H29BrN2O6S
Molecular Weight541.46 g/mol
Exact Mass540.09
IUPAC Name(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H29BrN2O6S/c1-15-10-26(16(2)13-27)33(28,29)23-7-5-18(24)9-21(23)32-22(15)12-25(3)11-17-4-6-19-20(8-17)31-14-30-19/h4-9,15-16,22,27H,10-14H2,1-3H3/t15-,16+,22-/m1/s1
InChIKeyWSJCKGXDVCNJDF-ZMPRRUGASA-N
XLogP3.08
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 46904126) is (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is WSJCKGXDVCNJDF-ZMPRRUGASA-N. The full InChI is InChI=1S/C23H29BrN2O6S/c1-15-10-26(16(2)13-27)33(28,29)23-7-5-18(24)9-21(23)32-22(15)12-25(3)11-17-4-6-19-20(8-17)31-14-30-19/h4-9,15-16,22,27H,10-14H2,1-3H3/t15-,16+,22-/m1/s1.
What are the key properties of (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 541.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 46904126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).