N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C20H30N2O6S — CID 51968637

IUPACN-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C20H30N2O6S/c1-13(2)19(20(23)22-11-14(3)28-15(4)12-22)21-29(24,25)16-6-7-17-18(10-16)27-9-5-8-26-17/h6-7,10,13-15,19,21H,5,8-9,11-12H2,1-4H3/t14-,15-,19-/m1/s1
InChIKeyWLZOMBNZFSRRDK-SPYBWZPUSA-N
MW426.54 g/mol
LogP1.79
Rot. Bonds5

About N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 51968637) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID51968637
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC NameN-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C20H30N2O6S/c1-13(2)19(20(23)22-11-14(3)28-15(4)12-22)21-29(24,25)16-6-7-17-18(10-16)27-9-5-8-26-17/h6-7,10,13-15,19,21H,5,8-9,11-12H2,1-4H3/t14-,15-,19-/m1/s1
InChIKeyWLZOMBNZFSRRDK-SPYBWZPUSA-N
XLogP1.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 2577635
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119492385
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354758
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 51968637) is N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is WLZOMBNZFSRRDK-SPYBWZPUSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-13(2)19(20(23)22-11-14(3)28-15(4)12-22)21-29(24,25)16-6-7-17-18(10-16)27-9-5-8-26-17/h6-7,10,13-15,19,21H,5,8-9,11-12H2,1-4H3/t14-,15-,19-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 426.54 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 51968637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).