1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one

C20H22ClFN2O3S — CID 55704573

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H22ClFN2O3S/c21-18-15-17(9-10-19(18)22)28(26,27)24-13-11-23(12-14-24)20(25)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2
InChIKeyVKIQPFLYPABZLD-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.33
Rot. Bonds6

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 55704573) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
PubChem CID55704573
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H22ClFN2O3S/c21-18-15-17(9-10-19(18)22)28(26,27)24-13-11-23(12-14-24)20(25)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2
InChIKeyVKIQPFLYPABZLD-UHFFFAOYSA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 26369913
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78812589
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 52897126
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9224142
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone
CID 51201213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one (CID 55704573) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is VKIQPFLYPABZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c21-18-15-17(9-10-19(18)22)28(26,27)24-13-11-23(12-14-24)20(25)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 424.93 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 55704573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).