1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C15H20ClFN2O3S — CID 46420983

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O3S/c1-15(2,3)14(20)18-6-8-19(9-7-18)23(21,22)11-4-5-13(17)12(16)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyOPGRRUFEAYJMIM-UHFFFAOYSA-N
MW362.85 g/mol
LogP2.36
Rot. Bonds2

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 46420983) has the molecular formula C15H20ClFN2O3S and a molecular weight of 362.85 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID46420983
Molecular FormulaC15H20ClFN2O3S
Molecular Weight362.85 g/mol
Exact Mass362.09
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN2O3S/c1-15(2,3)14(20)18-6-8-19(9-7-18)23(21,22)11-4-5-13(17)12(16)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyOPGRRUFEAYJMIM-UHFFFAOYSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 46420983) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OPGRRUFEAYJMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S/c1-15(2,3)14(20)18-6-8-19(9-7-18)23(21,22)11-4-5-13(17)12(16)10-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 362.85 g/mol, XLogP of 2.36, 2 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46420983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).