1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one

C18H18ClF3N2O4S — CID 24517548

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N2O4S/c19-16-5-4-14(12-15(16)18(20,21)22)29(26,27)24-9-7-23(8-10-24)17(25)6-3-13-2-1-11-28-13/h1-2,4-5,11-12H,3,6-10H2
InChIKeyFPTVABRDVYTMCS-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 24517548) has the molecular formula C18H18ClF3N2O4S and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID24517548
Molecular FormulaC18H18ClF3N2O4S
Molecular Weight450.87 g/mol
Exact Mass450.06
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N2O4S/c19-16-5-4-14(12-15(16)18(20,21)22)29(26,27)24-9-7-23(8-10-24)17(25)6-3-13-2-1-11-28-13/h1-2,4-5,11-12H,3,6-10H2
InChIKeyFPTVABRDVYTMCS-UHFFFAOYSA-N
XLogP3.42
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 17459924
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 55338572
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605472
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24981185
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78812589
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 36928658
2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135535633
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112767876
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 26870754
N-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 26869336
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 24517550
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one (CID 24517548) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is FPTVABRDVYTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O4S/c19-16-5-4-14(12-15(16)18(20,21)22)29(26,27)24-9-7-23(8-10-24)17(25)6-3-13-2-1-11-28-13/h1-2,4-5,11-12H,3,6-10H2.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 450.87 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 24517548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).