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]-3-fluoro-N-methylbenzamide

C22H26BrFN2O5S — CID 46903954

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]-3-fluoro-N-methylbenzamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C22H26BrFN2O5S/c1-14-11-26(15(2)13-27)32(29,30)21-8-7-17(23)10-19(21)31-20(14)12-25(3)22(28)16-5-4-6-18(24)9-16/h4-10,14-15,20,27H,11-13H2,1-3H3/t14-,15+,20+/m1/s1
InChIKeyDAXQIAKNPNQJOC-SIFCLUCFSA-N
MW529.43 g/mol
LogP3.13
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]-3-fluoro-N-methylbenzamide

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]-3-fluoro-N-methylbenzamide (PubChem CID 46903954) has the molecular formula C22H26BrFN2O5S and a molecular weight of 529.43 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]-3-fluoro-N-methylbenzamide.

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]-3-fluoro-N-methylbenzamide
PubChem CID46903954
Molecular FormulaC22H26BrFN2O5S
Molecular Weight529.43 g/mol
Exact Mass528.07
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]-3-fluoro-N-methylbenzamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1
InChIInChI=1S/C22H26BrFN2O5S/c1-14-11-26(15(2)13-27)32(29,30)21-8-7-17(23)10-19(21)31-20(14)12-25(3)22(28)16-5-4-6-18(24)9-16/h4-10,14-15,20,27H,11-13H2,1-3H3/t14-,15+,20+/m1/s1
InChIKeyDAXQIAKNPNQJOC-SIFCLUCFSA-N
XLogP3.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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]-3-fluoro-N-methylbenzamide with MolForge

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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]-3-fluoro-N-methylbenzamide?
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]-3-fluoro-N-methylbenzamide (CID 46903954) 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]-3-fluoro-N-methylbenzamide.
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]-3-fluoro-N-methylbenzamide?
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]-3-fluoro-N-methylbenzamide is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cccc(F)c1.
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]-3-fluoro-N-methylbenzamide?
The InChIKey is DAXQIAKNPNQJOC-SIFCLUCFSA-N. The full InChI is InChI=1S/C22H26BrFN2O5S/c1-14-11-26(15(2)13-27)32(29,30)21-8-7-17(23)10-19(21)31-20(14)12-25(3)22(28)16-5-4-6-18(24)9-16/h4-10,14-15,20,27H,11-13H2,1-3H3/t14-,15+,20+/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]-3-fluoro-N-methylbenzamide?
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]-3-fluoro-N-methylbenzamide has a molecular weight of 529.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 46903954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).