N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C23H27BrN2O7S — CID 46904200

IUPACN-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27BrN2O7S/c1-14-10-26(15(2)12-27)34(29,30)22-7-5-17(24)9-20(22)33-21(14)11-25(3)23(28)16-4-6-18-19(8-16)32-13-31-18/h4-9,14-15,21,27H,10-13H2,1-3H3/t14-,15+,21+/m1/s1
InChIKeyAOCANUFRUUCTCG-WIEQDCTASA-N
MW555.45 g/mol
LogP2.72
Rot. Bonds5

About N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 46904200) has the molecular formula C23H27BrN2O7S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID46904200
Molecular FormulaC23H27BrN2O7S
Molecular Weight555.45 g/mol
Exact Mass554.07
IUPAC NameN-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27BrN2O7S/c1-14-10-26(15(2)12-27)34(29,30)22-7-5-17(24)9-20(22)33-21(14)11-25(3)23(28)16-4-6-18-19(8-16)32-13-31-18/h4-9,14-15,21,27H,10-13H2,1-3H3/t14-,15+,21+/m1/s1
InChIKeyAOCANUFRUUCTCG-WIEQDCTASA-N
XLogP2.72
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 46904200) is N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is AOCANUFRUUCTCG-WIEQDCTASA-N. The full InChI is InChI=1S/C23H27BrN2O7S/c1-14-10-26(15(2)12-27)34(29,30)22-7-5-17(24)9-20(22)33-21(14)11-25(3)23(28)16-4-6-18-19(8-16)32-13-31-18/h4-9,14-15,21,27H,10-13H2,1-3H3/t14-,15+,21+/m1/s1.
What are the key properties of N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46904200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).