2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one

C34H33NO5S2 — CID 58203111

IUPAC2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccc(N5CCOCC5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H33NO5S2/c1-24-4-18-31(19-5-24)42(38,39)34(2,3)33(37)27-10-16-30(17-11-27)41-29-14-8-26(9-15-29)32(36)25-6-12-28(13-7-25)35-20-22-40-23-21-35/h4-19H,20-23H2,1-3H3
InChIKeyKZBRJLAALBOAHG-UHFFFAOYSA-N
MW599.77 g/mol
LogP6.65
Rot. Bonds9

About 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one

2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one (PubChem CID 58203111) has the molecular formula C34H33NO5S2 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
PubChem CID58203111
Molecular FormulaC34H33NO5S2
Molecular Weight599.77 g/mol
Exact Mass599.18
IUPAC Name2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccc(N5CCOCC5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H33NO5S2/c1-24-4-18-31(19-5-24)42(38,39)34(2,3)33(37)27-10-16-30(17-11-27)41-29-14-8-26(9-15-29)32(36)25-6-12-28(13-7-25)35-20-22-40-23-21-35/h4-19H,20-23H2,1-3H3
InChIKeyKZBRJLAALBOAHG-UHFFFAOYSA-N
XLogP6.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one with MolForge

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Related Compounds

2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203140
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 139926016
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid
CID 10618451
[[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 123494002
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
CID 161153433
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
(Z)-but-2-ene;[(Z)-[1-(2,5-dimethylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 144983520
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 118360112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one (CID 58203111) is 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)c2ccc(Sc3ccc(C(=O)c4ccc(N5CCOCC5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
The InChIKey is KZBRJLAALBOAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5S2/c1-24-4-18-31(19-5-24)42(38,39)34(2,3)33(37)27-10-16-30(17-11-27)41-29-14-8-26(9-15-29)32(36)25-6-12-28(13-7-25)35-20-22-40-23-21-35/h4-19H,20-23H2,1-3H3.
What are the key properties of 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one?
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one has a molecular weight of 599.77 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]propan-1-one is sourced from PubChem (CID 58203111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).