N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C22H33N3O6S — CID 55929166

IUPACN-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC1CN(C(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)CC(C)O1
InChIInChI=1S/C22H33N3O6S/c1-15(2)20(22(27)24-13-16(3)31-17(4)14-24)23-21(26)18-6-5-7-19(12-18)32(28,29)25-8-10-30-11-9-25/h5-7,12,15-17,20H,8-11,13-14H2,1-4H3,(H,23,26)/t16?,17?,20-/m0/s1
InChIKeyZIFYXVSPZQIBSA-UHYCVJNDSA-N
MW467.59 g/mol
LogP1.10
Rot. Bonds6

About N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 55929166) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID55929166
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC NameN-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC1CN(C(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)CC(C)O1
InChIInChI=1S/C22H33N3O6S/c1-15(2)20(22(27)24-13-16(3)31-17(4)14-24)23-21(26)18-6-5-7-19(12-18)32(28,29)25-8-10-30-11-9-25/h5-7,12,15-17,20H,8-11,13-14H2,1-4H3,(H,23,26)/t16?,17?,20-/m0/s1
InChIKeyZIFYXVSPZQIBSA-UHYCVJNDSA-N
XLogP1.10
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
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CID 35513041
N-[3-methyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55387235
(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
CID 51865419
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
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CID 42906024
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35018899
N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55943071
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 55929166) is N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC1CN(C(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)CC(C)O1.
What is the InChIKey of N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is ZIFYXVSPZQIBSA-UHYCVJNDSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-15(2)20(22(27)24-13-16(3)31-17(4)14-24)23-21(26)18-6-5-7-19(12-18)32(28,29)25-8-10-30-11-9-25/h5-7,12,15-17,20H,8-11,13-14H2,1-4H3,(H,23,26)/t16?,17?,20-/m0/s1.
What are the key properties of N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 467.59 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55929166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).