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

C21H26BrFN2O6S2 — CID 46903354

IUPACN-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C21H26BrFN2O6S2/c1-14-11-25(15(2)13-26)33(29,30)21-8-7-16(22)9-19(21)31-20(14)12-24(3)32(27,28)18-6-4-5-17(23)10-18/h4-10,14-15,20,26H,11-13H2,1-3H3/t14-,15+,20-/m0/s1
InChIKeyLOCSQSCHONDDFY-MDOVXXIYSA-N
MW565.48 g/mol
LogP2.68
Rot. Bonds6

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

N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 46903354) has the molecular formula C21H26BrFN2O6S2 and a molecular weight of 565.48 g/mol. Its IUPAC name is N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
PubChem CID46903354
Molecular FormulaC21H26BrFN2O6S2
Molecular Weight565.48 g/mol
Exact Mass564.04
IUPAC NameN-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C21H26BrFN2O6S2/c1-14-11-25(15(2)13-26)33(29,30)21-8-7-16(22)9-19(21)31-20(14)12-24(3)32(27,28)18-6-4-5-17(23)10-18/h4-10,14-15,20,26H,11-13H2,1-3H3/t14-,15+,20-/m0/s1
InChIKeyLOCSQSCHONDDFY-MDOVXXIYSA-N
XLogP2.68
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (CID 46903354) is N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is LOCSQSCHONDDFY-MDOVXXIYSA-N. The full InChI is InChI=1S/C21H26BrFN2O6S2/c1-14-11-25(15(2)13-26)33(29,30)21-8-7-16(22)9-19(21)31-20(14)12-24(3)32(27,28)18-6-4-5-17(23)10-18/h4-10,14-15,20,26H,11-13H2,1-3H3/t14-,15+,20-/m0/s1.
What are the key properties of N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide?
N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 565.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).