N-[[(4S,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-methylbenzenesulfonamide

C21H27BrN2O6S2 — CID 46903332

IUPACN-[[(4S,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-methylbenzenesulfonamide
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27BrN2O6S2/c1-15-12-24(16(2)14-25)32(28,29)21-10-9-17(22)11-19(21)30-20(15)13-23(3)31(26,27)18-7-5-4-6-8-18/h4-11,15-16,20,25H,12-14H2,1-3H3/t15-,16-,20-/m0/s1
InChIKeyHIPOFMXLOVDGIW-FTRWYGJKSA-N
MW547.49 g/mol
LogP2.54
Rot. Bonds6

About N-[[(4S,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-methylbenzenesulfonamide

N-[[(4S,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-methylbenzenesulfonamide (PubChem CID 46903332) has the molecular formula C21H27BrN2O6S2 and a molecular weight of 547.49 g/mol. Its IUPAC name is N-[[(4S,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-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4S,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-methylbenzenesulfonamide
PubChem CID46903332
Molecular FormulaC21H27BrN2O6S2
Molecular Weight547.49 g/mol
Exact Mass546.05
IUPAC NameN-[[(4S,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-methylbenzenesulfonamide
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27BrN2O6S2/c1-15-12-24(16(2)14-25)32(28,29)21-10-9-17(22)11-19(21)30-20(15)13-23(3)31(26,27)18-7-5-4-6-8-18/h4-11,15-16,20,25H,12-14H2,1-3H3/t15-,16-,20-/m0/s1
InChIKeyHIPOFMXLOVDGIW-FTRWYGJKSA-N
XLogP2.54
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4S,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-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

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-[[(4S,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-methylbenzenesulfonamide?
The IUPAC name of N-[[(4S,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-methylbenzenesulfonamide (CID 46903332) is N-[[(4S,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-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(4S,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-methylbenzenesulfonamide?
The canonical SMILES for N-[[(4S,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-methylbenzenesulfonamide is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(4S,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-methylbenzenesulfonamide?
The InChIKey is HIPOFMXLOVDGIW-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H27BrN2O6S2/c1-15-12-24(16(2)14-25)32(28,29)21-10-9-17(22)11-19(21)30-20(15)13-23(3)31(26,27)18-7-5-4-6-8-18/h4-11,15-16,20,25H,12-14H2,1-3H3/t15-,16-,20-/m0/s1.
What are the key properties of N-[[(4S,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-methylbenzenesulfonamide?
N-[[(4S,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-methylbenzenesulfonamide has a molecular weight of 547.49 g/mol, XLogP of 2.54, 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-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).