2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide

C27H36F3N3O5S — CID 146056567

IUPAC2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O3S.C2HF3O2/c1-19-16-21(3)24(17-20(19)2)32(30,31)28(18-22(4)23-8-6-5-7-9-23)13-10-25(29)27-14-11-26-12-15-27;3-2(4,5)1(6)7/h5-9,16-17,22,26H,10-15,18H2,1-4H3;(H,6,7)
InChIKeyUYHGGIFTEVFVRX-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.86
Rot. Bonds8

About 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide (PubChem CID 146056567) has the molecular formula C27H36F3N3O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
PubChem CID146056567
Molecular FormulaC27H36F3N3O5S
Molecular Weight571.66 g/mol
Exact Mass571.23
IUPAC Name2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O3S.C2HF3O2/c1-19-16-21(3)24(17-20(19)2)32(30,31)28(18-22(4)23-8-6-5-7-9-23)13-10-25(29)27-14-11-26-12-15-27;3-2(4,5)1(6)7/h5-9,16-17,22,26H,10-15,18H2,1-4H3;(H,6,7)
InChIKeyUYHGGIFTEVFVRX-UHFFFAOYSA-N
XLogP3.86
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
5-chloro-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 94073907
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056648
3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501795
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 94078447
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056640

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide (CID 146056567) is 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide?
The InChIKey is UYHGGIFTEVFVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S.C2HF3O2/c1-19-16-21(3)24(17-20(19)2)32(30,31)28(18-22(4)23-8-6-5-7-9-23)13-10-25(29)27-14-11-26-12-15-27;3-2(4,5)1(6)7/h5-9,16-17,22,26H,10-15,18H2,1-4H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide?
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide has a molecular weight of 571.66 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 146056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).