4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C22H25N3O5S2 — CID 2152308

IUPAC4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12
InChIInChI=1S/C22H25N3O5S2/c1-4-29-18-6-5-7-19-20(18)23-22(31-19)24-21(26)16-8-10-17(11-9-16)32(27,28)25-12-14(2)30-15(3)13-25/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,24,26)/t14-,15-/m1/s1
InChIKeySVIIXYQXFXINLA-HUUCEWRRSA-N
MW475.59 g/mol
LogP3.75
Rot. Bonds6

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2152308) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID2152308
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12
InChIInChI=1S/C22H25N3O5S2/c1-4-29-18-6-5-7-19-20(18)23-22(31-19)24-21(26)16-8-10-17(11-9-16)32(27,28)25-12-14(2)30-15(3)13-25/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,24,26)/t14-,15-/m1/s1
InChIKeySVIIXYQXFXINLA-HUUCEWRRSA-N
XLogP3.75
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide with MolForge

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N'-(4-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 16825074
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 16825080
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043726
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828488
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 22581327
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27486484
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5009412
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966073
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41235075

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 2152308) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12.
What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is SVIIXYQXFXINLA-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-4-29-18-6-5-7-19-20(18)23-22(31-19)24-21(26)16-8-10-17(11-9-16)32(27,28)25-12-14(2)30-15(3)13-25/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,24,26)/t14-,15-/m1/s1.
What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 475.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2152308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).