N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide

C23H28N2O6S — CID 31978663

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H28N2O6S/c1-16-12-25(13-17(2)30-16)32(27,28)20-10-8-18(9-11-20)23(26)24(3)14-19-15-29-21-6-4-5-7-22(21)31-19/h4-11,16-17,19H,12-15H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyVOXWGDGTMGKSQG-SCTDSRPQSA-N
MW460.55 g/mol
LogP2.40
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide (PubChem CID 31978663) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
PubChem CID31978663
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H28N2O6S/c1-16-12-25(13-17(2)30-16)32(27,28)20-10-8-18(9-11-20)23(26)24(3)14-19-15-29-21-6-4-5-7-22(21)31-19/h4-11,16-17,19H,12-15H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyVOXWGDGTMGKSQG-SCTDSRPQSA-N
XLogP2.40
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide with MolForge

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Related Compounds

N-butyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51222796
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 9020441
N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 9193663
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 46637447
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413957
N-cyclopentyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51268305
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168331

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide (CID 31978663) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
The InChIKey is VOXWGDGTMGKSQG-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-16-12-25(13-17(2)30-16)32(27,28)20-10-8-18(9-11-20)23(26)24(3)14-19-15-29-21-6-4-5-7-22(21)31-19/h4-11,16-17,19H,12-15H2,1-3H3/t16-,17+,19-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide has a molecular weight of 460.55 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 31978663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).