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

C22H28BrFN2O4S — CID 46904194

IUPAC(2S)-2-[(4R,5R)-8-bromo-5-[[(2-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)Cc1ccccc1F
InChIInChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-8-18(23)10-20(22)30-21(15)13-25(3)12-17-6-4-5-7-19(17)24/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16+,21+/m1/s1
InChIKeyYUIZGYZJTZMJNG-XFQAVAEZSA-N
MW515.45 g/mol
LogP3.49
Rot. Bonds6

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

(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 46904194) has the molecular formula C22H28BrFN2O4S and a molecular weight of 515.45 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-8-bromo-5-[[(2-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-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID46904194
Molecular FormulaC22H28BrFN2O4S
Molecular Weight515.45 g/mol
Exact Mass514.09
IUPAC Name(2S)-2-[(4R,5R)-8-bromo-5-[[(2-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)Cc1ccccc1F
InChIInChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-8-18(23)10-20(22)30-21(15)13-25(3)12-17-6-4-5-7-19(17)24/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16+,21+/m1/s1
InChIKeyYUIZGYZJTZMJNG-XFQAVAEZSA-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-[(4R,5R)-8-bromo-5-[[(2-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-8-bromo-5-[[(2-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-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 46904194) is (2S)-2-[(4R,5R)-8-bromo-5-[[(2-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-[(4R,5R)-8-bromo-5-[[(2-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-[(4R,5R)-8-bromo-5-[[(2-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)Cc1ccccc1F.
What is the InChIKey of (2S)-2-[(4R,5R)-8-bromo-5-[[(2-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 YUIZGYZJTZMJNG-XFQAVAEZSA-N. The full InChI is InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-8-18(23)10-20(22)30-21(15)13-25(3)12-17-6-4-5-7-19(17)24/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16+,21+/m1/s1.
What are the key properties of (2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5R)-8-bromo-5-[[(2-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-[(4R,5R)-8-bromo-5-[[(2-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 46904194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).