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

C16H14ClF3N2O4S — CID 3670356

IUPAC[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H14ClF3N2O4S/c17-12-4-3-11(16(18,19)20)10-14(12)27(24,25)22-7-5-21(6-8-22)15(23)13-2-1-9-26-13/h1-4,9-10H,5-8H2
InChIKeyDMHXWEWPRJJPNV-UHFFFAOYSA-N
MW422.81 g/mol
LogP3.10
Rot. Bonds3

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

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3670356) has the molecular formula C16H14ClF3N2O4S and a molecular weight of 422.81 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3670356
Molecular FormulaC16H14ClF3N2O4S
Molecular Weight422.81 g/mol
Exact Mass422.03
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H14ClF3N2O4S/c17-12-4-3-11(16(18,19)20)10-14(12)27(24,25)22-7-5-21(6-8-22)15(23)13-2-1-9-26-13/h1-4,9-10H,5-8H2
InChIKeyDMHXWEWPRJJPNV-UHFFFAOYSA-N
XLogP3.10
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone (CID 3670356) is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)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]-(furan-2-yl)methanone?
The InChIKey is DMHXWEWPRJJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S/c17-12-4-3-11(16(18,19)20)10-14(12)27(24,25)22-7-5-21(6-8-22)15(23)13-2-1-9-26-13/h1-4,9-10H,5-8H2.
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 422.81 g/mol, XLogP of 3.10, 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]-(furan-2-yl)methanone is sourced from PubChem (CID 3670356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).