(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C22H28BrFN2O4S — CID 46904136

IUPAC(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-6-18(23)10-20(22)30-21(15)13-25(3)12-17-4-7-19(24)8-5-17/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16-,21-/m0/s1
InChIKeyBBSHTVGQMQYTBB-QYWGDWMGSA-N
MW515.45 g/mol
LogP3.49
Rot. Bonds6

About (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 46904136) has the molecular formula C22H28BrFN2O4S and a molecular weight of 515.45 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID46904136
Molecular FormulaC22H28BrFN2O4S
Molecular Weight515.45 g/mol
Exact Mass514.09
IUPAC Name(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-6-18(23)10-20(22)30-21(15)13-25(3)12-17-4-7-19(24)8-5-17/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16-,21-/m0/s1
InChIKeyBBSHTVGQMQYTBB-QYWGDWMGSA-N
XLogP3.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Related Compounds

7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
CID 44602060
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
(2S)-2-[(4S,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 46904130
(2S)-2-[(4S,5R)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904131
(2R)-2-[(4S,5R)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904133
(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 46904194
(2R)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 46904195
N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide
CID 46904205
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
(3S,4S)-7-bromo-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 46902219
(2S)-2-[(4R,5R)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
CID 46903891
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]-3-fluoro-N-methylbenzamide
CID 46903954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 46904136) is (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is BBSHTVGQMQYTBB-QYWGDWMGSA-N. The full InChI is InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-6-18(23)10-20(22)30-21(15)13-25(3)12-17-4-7-19(24)8-5-17/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16-,21-/m0/s1.
What are the key properties of (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 515.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-8-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 46904136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).