1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one

C25H22Cl2F2O5S — CID 10098869

IUPAC1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one
SMILESCOc1ccc(CC(F)(F)C(=O)CS(=O)(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H22Cl2F2O5S/c1-33-21-12-3-16(13-22(21)34-2)14-25(28,29)23(30)15-35(31,32)24(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18/h3-13,24H,14-15H2,1-2H3
InChIKeyPVIKCMVFLAQDSK-UHFFFAOYSA-N
MW543.42 g/mol
LogP5.96
Rot. Bonds10

About 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one

1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one (PubChem CID 10098869) has the molecular formula C25H22Cl2F2O5S and a molecular weight of 543.42 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one
PubChem CID10098869
Molecular FormulaC25H22Cl2F2O5S
Molecular Weight543.42 g/mol
Exact Mass542.05
IUPAC Name1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one
SMILESCOc1ccc(CC(F)(F)C(=O)CS(=O)(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H22Cl2F2O5S/c1-33-21-12-3-16(13-22(21)34-2)14-25(28,29)23(30)15-35(31,32)24(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18/h3-13,24H,14-15H2,1-2H3
InChIKeyPVIKCMVFLAQDSK-UHFFFAOYSA-N
XLogP5.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dimethoxyphenyl)-2-fluoro-3-hydroxy-3-methylbutanoic acid
CID 79366258
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
CID 75981430
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
1-bromo-3-(3,4-dimethoxyphenyl)-1,1-difluoro-2-methylpropan-2-ol
CID 107140181
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 100782698
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7948779
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 27647424

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one (CID 10098869) is 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one is COc1ccc(CC(F)(F)C(=O)CS(=O)(=O)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one?
The InChIKey is PVIKCMVFLAQDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F2O5S/c1-33-21-12-3-16(13-22(21)34-2)14-25(28,29)23(30)15-35(31,32)24(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18/h3-13,24H,14-15H2,1-2H3.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one?
1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one has a molecular weight of 543.42 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfonyl]-4-(3,4-dimethoxyphenyl)-3,3-difluorobutan-2-one is sourced from PubChem (CID 10098869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).