[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

C28H30ClFN2O3S — CID 143289020

IUPAC[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCCc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)cc(Cl)c1CC
InChIInChI=1S/C28H30ClFN2O3S/c1-4-19-16-22(17-27(29)24(19)5-2)31-12-14-32(15-13-31)28(33)26-18-23(36(3,34)35)10-11-25(26)20-6-8-21(30)9-7-20/h6-11,16-18H,4-5,12-15H2,1-3H3
InChIKeyCQXHWOBNCFMOBC-UHFFFAOYSA-N
MW529.08 g/mol
LogP5.64
Rot. Bonds6

About [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (PubChem CID 143289020) has the molecular formula C28H30ClFN2O3S and a molecular weight of 529.08 g/mol. Its IUPAC name is [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
PubChem CID143289020
Molecular FormulaC28H30ClFN2O3S
Molecular Weight529.08 g/mol
Exact Mass528.16
IUPAC Name[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
SMILESCCc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)cc(Cl)c1CC
InChIInChI=1S/C28H30ClFN2O3S/c1-4-19-16-22(17-27(29)24(19)5-2)31-12-14-32(15-13-31)28(33)26-18-23(36(3,34)35)10-11-25(26)20-6-8-21(30)9-7-20/h6-11,16-18H,4-5,12-15H2,1-3H3
InChIKeyCQXHWOBNCFMOBC-UHFFFAOYSA-N
XLogP5.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
[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
[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
CID 59822709
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 143289085
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(1,1,1,3-tetrafluoro-2-methoxypropan-2-yl)phenyl]piperazin-1-yl]methanone
CID 71056623
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The IUPAC name of [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone (CID 143289020) is [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone.
What is the SMILES notation for [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The canonical SMILES for [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is CCc1cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)cc(Cl)c1CC.
What is the InChIKey of [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
The InChIKey is CQXHWOBNCFMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O3S/c1-4-19-16-22(17-27(29)24(19)5-2)31-12-14-32(15-13-31)28(33)26-18-23(36(3,34)35)10-11-25(26)20-6-8-21(30)9-7-20/h6-11,16-18H,4-5,12-15H2,1-3H3.
What are the key properties of [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone?
[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone has a molecular weight of 529.08 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 143289020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).