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

C21H32BrN3O6S — CID 46904199

IUPACN-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1
InChIInChI=1S/C21H32BrN3O6S/c1-15-11-25(16(2)14-26)32(28,29)20-5-4-17(22)10-18(20)31-19(15)12-23(3)21(27)13-24-6-8-30-9-7-24/h4-5,10,15-16,19,26H,6-9,11-14H2,1-3H3/t15-,16-,19-/m1/s1
InChIKeyYJFCUJWOMZOTGQ-GPMSIDNRSA-N
MW534.47 g/mol
LogP1.01
Rot. Bonds6

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

N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (PubChem CID 46904199) has the molecular formula C21H32BrN3O6S and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
PubChem CID46904199
Molecular FormulaC21H32BrN3O6S
Molecular Weight534.47 g/mol
Exact Mass533.12
IUPAC NameN-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1
InChIInChI=1S/C21H32BrN3O6S/c1-15-11-25(16(2)14-26)32(28,29)20-5-4-17(22)10-18(20)31-19(15)12-23(3)21(27)13-24-6-8-30-9-7-24/h4-5,10,15-16,19,26H,6-9,11-14H2,1-3H3/t15-,16-,19-/m1/s1
InChIKeyYJFCUJWOMZOTGQ-GPMSIDNRSA-N
XLogP1.01
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The IUPAC name of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (CID 46904199) is N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CN1CCOCC1.
What is the InChIKey of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The InChIKey is YJFCUJWOMZOTGQ-GPMSIDNRSA-N. The full InChI is InChI=1S/C21H32BrN3O6S/c1-15-11-25(16(2)14-26)32(28,29)20-5-4-17(22)10-18(20)31-19(15)12-23(3)21(27)13-24-6-8-30-9-7-24/h4-5,10,15-16,19,26H,6-9,11-14H2,1-3H3/t15-,16-,19-/m1/s1.
What are the key properties of N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide has a molecular weight of 534.47 g/mol, XLogP of 1.01, 6 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-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is sourced from PubChem (CID 46904199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).