1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one

C15H21NO4S — CID 60872098

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C15H21NO4S/c1-4-15(17)13-6-5-7-14(8-13)21(18,19)16-9-11(2)20-12(3)10-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyCAQBNTJWQVZHLV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.08
Rot. Bonds4

About 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one

1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one (PubChem CID 60872098) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
PubChem CID60872098
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C15H21NO4S/c1-4-15(17)13-6-5-7-14(8-13)21(18,19)16-9-11(2)20-12(3)10-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyCAQBNTJWQVZHLV-UHFFFAOYSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-ethylphenyl)benzamide
CID 8839491
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-ethyl-N-(3-methylbutan-2-yl)benzamide
CID 60596722
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829775
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
CID 119199087
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829647

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one (CID 60872098) is 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one is CCC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one?
The InChIKey is CAQBNTJWQVZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-15(17)13-6-5-7-14(8-13)21(18,19)16-9-11(2)20-12(3)10-16/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one?
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one has a molecular weight of 311.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one is sourced from PubChem (CID 60872098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).