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

C22H29BrN2O4S — CID 46904129

IUPAC(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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)Cc1ccccc1
InChIInChI=1S/C22H29BrN2O4S/c1-16-12-25(17(2)15-26)30(27,28)22-10-9-19(23)11-20(22)29-21(16)14-24(3)13-18-7-5-4-6-8-18/h4-11,16-17,21,26H,12-15H2,1-3H3/t16-,17-,21+/m0/s1
InChIKeyDHCSUEOQHZSWEU-XGHQBKJUSA-N
MW497.46 g/mol
LogP3.35
Rot. Bonds6

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

(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 46904129) has the molecular formula C22H29BrN2O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID46904129
Molecular FormulaC22H29BrN2O4S
Molecular Weight497.46 g/mol
Exact Mass496.10
IUPAC Name(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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)Cc1ccccc1
InChIInChI=1S/C22H29BrN2O4S/c1-16-12-25(17(2)15-26)30(27,28)22-10-9-19(23)11-20(22)29-21(16)14-24(3)13-18-7-5-4-6-8-18/h4-11,16-17,21,26H,12-15H2,1-3H3/t16-,17-,21+/m0/s1
InChIKeyDHCSUEOQHZSWEU-XGHQBKJUSA-N
XLogP3.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 46904129) is (2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-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)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is DHCSUEOQHZSWEU-XGHQBKJUSA-N. The full InChI is InChI=1S/C22H29BrN2O4S/c1-16-12-25(17(2)15-26)30(27,28)22-10-9-19(23)11-20(22)29-21(16)14-24(3)13-18-7-5-4-6-8-18/h4-11,16-17,21,26H,12-15H2,1-3H3/t16-,17-,21+/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 497.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 46904129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).