1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

C26H23Cl2FN2O4S — CID 59822724

IUPAC1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(Cl)cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C26H23Cl2FN2O4S/c1-16(32)25-23(27)13-19(14-24(25)28)30-9-11-31(12-10-30)26(33)22-15-20(36(2,34)35)7-8-21(22)17-3-5-18(29)6-4-17/h3-8,13-15H,9-12H2,1-2H3
InChIKeyAZQYKHVAXSHTDL-UHFFFAOYSA-N
MW549.45 g/mol
LogP5.37
Rot. Bonds5

About 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 59822724) has the molecular formula C26H23Cl2FN2O4S and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID59822724
Molecular FormulaC26H23Cl2FN2O4S
Molecular Weight549.45 g/mol
Exact Mass548.07
IUPAC Name1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(Cl)cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C26H23Cl2FN2O4S/c1-16(32)25-23(27)13-19(14-24(25)28)30-9-11-31(12-10-30)26(33)22-15-20(36(2,34)35)7-8-21(22)17-3-5-18(29)6-4-17/h3-8,13-15H,9-12H2,1-2H3
InChIKeyAZQYKHVAXSHTDL-UHFFFAOYSA-N
XLogP5.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[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
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
[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-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (CID 59822724) is 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1c(Cl)cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is AZQYKHVAXSHTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O4S/c1-16(32)25-23(27)13-19(14-24(25)28)30-9-11-31(12-10-30)26(33)22-15-20(36(2,34)35)7-8-21(22)17-3-5-18(29)6-4-17/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 549.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 59822724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).