[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone

C24H22Cl2N2O4S — CID 59822709

IUPAC[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3cc(Cl)c(O)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H22Cl2N2O4S/c1-33(31,32)18-7-8-19(16-5-3-2-4-6-16)20(15-18)24(30)28-11-9-27(10-12-28)17-13-21(25)23(29)22(26)14-17/h2-8,13-15,29H,9-12H2,1H3
InChIKeyLCEDJGXTHHLZBI-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.73
Rot. Bonds4

About [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone

[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone (PubChem CID 59822709) has the molecular formula C24H22Cl2N2O4S and a molecular weight of 505.42 g/mol. Its IUPAC name is [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
PubChem CID59822709
Molecular FormulaC24H22Cl2N2O4S
Molecular Weight505.42 g/mol
Exact Mass504.07
IUPAC Name[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3cc(Cl)c(O)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H22Cl2N2O4S/c1-33(31,32)18-7-8-19(16-5-3-2-4-6-16)20(15-18)24(30)28-11-9-27(10-12-28)17-13-21(25)23(29)22(26)14-17/h2-8,13-15,29H,9-12H2,1H3
InChIKeyLCEDJGXTHHLZBI-UHFFFAOYSA-N
XLogP4.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 143289085
[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 143289020
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 59853720
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
(2-chloro-5-methylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415357
[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55866133
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The IUPAC name of [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone (CID 59822709) is [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone.
What is the SMILES notation for [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The canonical SMILES for [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone is CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3cc(Cl)c(O)c(Cl)c3)CC2)c1.
What is the InChIKey of [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The InChIKey is LCEDJGXTHHLZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4S/c1-33(31,32)18-7-8-19(16-5-3-2-4-6-16)20(15-18)24(30)28-11-9-27(10-12-28)17-13-21(25)23(29)22(26)14-17/h2-8,13-15,29H,9-12H2,1H3.
What are the key properties of [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone has a molecular weight of 505.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone is sourced from PubChem (CID 59822709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).