4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one

C22H27NO6S2 — CID 662436

IUPAC4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one
SMILESCc1ccc(S(=O)(=O)C(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO6S2/c1-17-3-7-19(8-4-17)30(25,26)22(12-11-21(24)23-13-15-29-16-14-23)31(27,28)20-9-5-18(2)6-10-20/h3-10,22H,11-16H2,1-2H3
InChIKeyOEAYXISXMUMISV-UHFFFAOYSA-N
MW465.59 g/mol
LogP2.52
Rot. Bonds7

About 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one

4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one (PubChem CID 662436) has the molecular formula C22H27NO6S2 and a molecular weight of 465.59 g/mol. Its IUPAC name is 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one
PubChem CID662436
Molecular FormulaC22H27NO6S2
Molecular Weight465.59 g/mol
Exact Mass465.13
IUPAC Name4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one
SMILESCc1ccc(S(=O)(=O)C(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27NO6S2/c1-17-3-7-19(8-4-17)30(25,26)22(12-11-21(24)23-13-15-29-16-14-23)31(27,28)20-9-5-18(2)6-10-20/h3-10,22H,11-16H2,1-2H3
InChIKeyOEAYXISXMUMISV-UHFFFAOYSA-N
XLogP2.52
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Morpholin-4-yl-2-phenyl-2-phenylsulfanylethanone
CID 2886349
2-(Benzylsulfonyl)-1-(morpholin-4-yl)ethanone
CID 284483
1-Morpholino-2-(p-tolylthio)ethanone
CID 875760
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495898
[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-morpholin-4-ylmethanone
CID 24819500
3-Benzyl-2-(4-(methylsulfonyl)phenyl)-1,3-thiazinan-4-one
CID 44224202
2-(4-(Methylsulfonyl)phenyl)-3-phenethyl-1,3-thiazinan-4-one
CID 54584102
1-Morpholino-2-tosylethanone
CID 285619
1-(2,6-Dimethyl-4-morpholinyl)-2-[(4-methylphenyl)sulfonyl]ethanone
CID 2767201
2-(Benzylsulfonyl)-1-(2,6-dimethylmorpholino)-1-ethanone
CID 2767202
3-[(4-Methylphenyl)sulfanyl]-1-(morpholin-4-yl)propan-1-one
CID 894134
2,6-Dimethyl-4-{[(4-methylphenyl)thio]acetyl}morpholine
CID 2952676

Frequently Asked Questions

What is the IUPAC name of 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one (CID 662436) is 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one is Cc1ccc(S(=O)(=O)C(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is OEAYXISXMUMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S2/c1-17-3-7-19(8-4-17)30(25,26)22(12-11-21(24)23-13-15-29-16-14-23)31(27,28)20-9-5-18(2)6-10-20/h3-10,22H,11-16H2,1-2H3.
What are the key properties of 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one?
4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 465.59 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis-(4-methylphenyl)sulfonyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 662436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).