3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one

C15H21NO4S — CID 3237024

IUPAC3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(CS(=O)(=O)CCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H21NO4S/c1-13-2-4-14(5-3-13)12-21(18,19)11-6-15(17)16-7-9-20-10-8-16/h2-5H,6-12H2,1H3
InChIKeySQDCXGPXTKQOOF-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.16
Rot. Bonds5

About 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one

3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 3237024) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one
PubChem CID3237024
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(CS(=O)(=O)CCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H21NO4S/c1-13-2-4-14(5-3-13)12-21(18,19)11-6-15(17)16-7-9-20-10-8-16/h2-5H,6-12H2,1H3
InChIKeySQDCXGPXTKQOOF-UHFFFAOYSA-N
XLogP1.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one (CID 3237024) is 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one is Cc1ccc(CS(=O)(=O)CCC(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is SQDCXGPXTKQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-13-2-4-14(5-3-13)12-21(18,19)11-6-15(17)16-7-9-20-10-8-16/h2-5H,6-12H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one?
3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 311.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfonyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 3237024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).