[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone

C22H18ClF3N2O3S — CID 24678991

IUPAC[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C22H18ClF3N2O3S/c23-19-8-7-18(22(24,25)26)14-20(19)32(30,31)28-11-9-27(10-12-28)21(29)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14H,9-12H2
InChIKeyPPUPYENINBEAPA-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.66
Rot. Bonds3

About [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 24678991) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone
PubChem CID24678991
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C22H18ClF3N2O3S/c23-19-8-7-18(22(24,25)26)14-20(19)32(30,31)28-11-9-27(10-12-28)21(29)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14H,9-12H2
InChIKeyPPUPYENINBEAPA-UHFFFAOYSA-N
XLogP4.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone (CID 24678991) is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)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]-naphthalen-2-ylmethanone?
The InChIKey is PPUPYENINBEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c23-19-8-7-18(22(24,25)26)14-20(19)32(30,31)28-11-9-27(10-12-28)21(29)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14H,9-12H2.
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone?
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 482.91 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 24678991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).