3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

C15H21NO4S — CID 3163454

IUPAC3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)O1
InChIInChI=1S/C15H21NO4S/c1-12-10-16(11-13(2)20-12)15(17)8-9-21(18,19)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyDQFWLMYEDLFALC-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.49
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (PubChem CID 3163454) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
PubChem CID3163454
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)O1
InChIInChI=1S/C15H21NO4S/c1-12-10-16(11-13(2)20-12)15(17)8-9-21(18,19)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChIKeyDQFWLMYEDLFALC-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (CID 3163454) is 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)CC(C)O1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The InChIKey is DQFWLMYEDLFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-10-16(11-13(2)20-12)15(17)8-9-21(18,19)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one has a molecular weight of 311.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 3163454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).