3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one

C28H30O6S2 — CID 139307124

IUPAC3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C28H30O6S2/c1-19(2)27(29)22-9-11-23(12-10-22)28(30)24(17-35(31,32)25-13-5-20(3)6-14-25)18-36(33,34)26-15-7-21(4)8-16-26/h5-16,19,24H,17-18H2,1-4H3
InChIKeySUHBPNQGVWEGMG-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.89
Rot. Bonds10

About 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one

3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one (PubChem CID 139307124) has the molecular formula C28H30O6S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
PubChem CID139307124
Molecular FormulaC28H30O6S2
Molecular Weight526.68 g/mol
Exact Mass526.15
IUPAC Name3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
SMILESCc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C28H30O6S2/c1-19(2)27(29)22-9-11-23(12-10-22)28(30)24(17-35(31,32)25-13-5-20(3)6-14-25)18-36(33,34)26-15-7-21(4)8-16-26/h5-16,19,24H,17-18H2,1-4H3
InChIKeySUHBPNQGVWEGMG-UHFFFAOYSA-N
XLogP4.89
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one with MolForge

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Related Compounds

N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
CID 154953384
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride
CID 162122341
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid
CID 169083145
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
CID 163265020

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one (CID 139307124) is 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one is Cc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)C(C)C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one?
The InChIKey is SUHBPNQGVWEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S2/c1-19(2)27(29)22-9-11-23(12-10-22)28(30)24(17-35(31,32)25-13-5-20(3)6-14-25)18-36(33,34)26-15-7-21(4)8-16-26/h5-16,19,24H,17-18H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one?
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one has a molecular weight of 526.68 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one is sourced from PubChem (CID 139307124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).