[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone

C17H16ClF3N2O4S — CID 17465904

IUPAC[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H16ClF3N2O4S/c1-11-13(4-9-27-11)16(24)22-5-7-23(8-6-22)28(25,26)15-10-12(17(19,20)21)2-3-14(15)18/h2-4,9-10H,5-8H2,1H3
InChIKeyVMXIWOSHIIHACP-UHFFFAOYSA-N
MW436.84 g/mol
LogP3.41
Rot. Bonds3

About [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 17465904) has the molecular formula C17H16ClF3N2O4S and a molecular weight of 436.84 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID17465904
Molecular FormulaC17H16ClF3N2O4S
Molecular Weight436.84 g/mol
Exact Mass436.05
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H16ClF3N2O4S/c1-11-13(4-9-27-11)16(24)22-5-7-23(8-6-22)28(25,26)15-10-12(17(19,20)21)2-3-14(15)18/h2-4,9-10H,5-8H2,1H3
InChIKeyVMXIWOSHIIHACP-UHFFFAOYSA-N
XLogP3.41
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylfuran-3-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8814511
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 55822523
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-3-yl)methanone
CID 27020023
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46477953
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
methyl 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 55516949
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone (CID 17465904) is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is VMXIWOSHIIHACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O4S/c1-11-13(4-9-27-11)16(24)22-5-7-23(8-6-22)28(25,26)15-10-12(17(19,20)21)2-3-14(15)18/h2-4,9-10H,5-8H2,1H3.
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone?
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 436.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 17465904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).