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

C22H29BrN2O7S2 — CID 46903710

IUPACN-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-10-9-17(23)11-19(22)32-20(15)13-24(3)33(27,28)21-8-6-5-7-18(21)31-4/h5-11,15-16,20,26H,12-14H2,1-4H3/t15-,16+,20-/m1/s1
InChIKeyZNUDODZEVYBNEW-GQIGUUNPSA-N
MW577.52 g/mol
LogP2.55
Rot. Bonds7

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

N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 46903710) has the molecular formula C22H29BrN2O7S2 and a molecular weight of 577.52 g/mol. Its IUPAC name is N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID46903710
Molecular FormulaC22H29BrN2O7S2
Molecular Weight577.52 g/mol
Exact Mass576.06
IUPAC NameN-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-10-9-17(23)11-19(22)32-20(15)13-24(3)33(27,28)21-8-6-5-7-18(21)31-4/h5-11,15-16,20,26H,12-14H2,1-4H3/t15-,16+,20-/m1/s1
InChIKeyZNUDODZEVYBNEW-GQIGUUNPSA-N
XLogP2.55
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(4-Bromo-2-ethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2969390
N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 46903354
N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide
CID 46903707
(2S)-2-[(4S,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 46904130
(2S)-2-[(4S,5R)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904131
(2R)-2-[(4S,5R)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904133
(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904136
(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 46904194
N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
CID 46904199
N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 46904206
N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 46904216
N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 46904221

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide (CID 46903710) is N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide is COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ZNUDODZEVYBNEW-GQIGUUNPSA-N. The full InChI is InChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-10-9-17(23)11-19(22)32-20(15)13-24(3)33(27,28)21-8-6-5-7-18(21)31-4/h5-11,15-16,20,26H,12-14H2,1-4H3/t15-,16+,20-/m1/s1.
What are the key properties of N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 577.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).