4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one

C28H27F3N2O5S — CID 123159679

IUPAC4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.O=C(O)c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17F3N2O2.C13H10O3S/c1-2-13(21)19-7-9-20(10-8-19)14(22)11-5-3-4-6-12(11)15(16,17)18;14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h3-6H,2,7-10H2,1H3;1-9H,(H,14,15)
InChIKeyAZMLIFTVCUDDOM-UHFFFAOYSA-N
MW560.59 g/mol
LogP4.95
Rot. Bonds5

About 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one

4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one (PubChem CID 123159679) has the molecular formula C28H27F3N2O5S and a molecular weight of 560.59 g/mol. Its IUPAC name is 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
PubChem CID123159679
Molecular FormulaC28H27F3N2O5S
Molecular Weight560.59 g/mol
Exact Mass560.16
IUPAC Name4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.O=C(O)c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17F3N2O2.C13H10O3S/c1-2-13(21)19-7-9-20(10-8-19)14(22)11-5-3-4-6-12(11)15(16,17)18;14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h3-6H,2,7-10H2,1H3;1-9H,(H,14,15)
InChIKeyAZMLIFTVCUDDOM-UHFFFAOYSA-N
XLogP4.95
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]acetamide
CID 154499668
[4-(diethylaminomethyl)phenyl]-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55652403
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 108536244
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108547591
butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one (CID 123159679) is 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.O=C(O)c1ccc(S(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one?
The InChIKey is AZMLIFTVCUDDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2.C13H10O3S/c1-2-13(21)19-7-9-20(10-8-19)14(22)11-5-3-4-6-12(11)15(16,17)18;14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h3-6H,2,7-10H2,1H3;1-9H,(H,14,15).
What are the key properties of 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one?
4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one has a molecular weight of 560.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 123159679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).