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

C26H34F3N3O5S — CID 146056559

IUPAC2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O3S.C2HF3O2/c1-19-9-10-20(2)23(17-19)31(29,30)27(18-21(3)22-7-5-4-6-8-22)14-11-24(28)26-15-12-25-13-16-26;3-2(4,5)1(6)7/h4-10,17,21,25H,11-16,18H2,1-3H3;(H,6,7)
InChIKeyMKWNHNXMFRWMHF-UHFFFAOYSA-N
MW557.64 g/mol
LogP3.55
Rot. Bonds8

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

2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056559) has the molecular formula C26H34F3N3O5S and a molecular weight of 557.64 g/mol. Its IUPAC name is 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056559
Molecular FormulaC26H34F3N3O5S
Molecular Weight557.64 g/mol
Exact Mass557.22
IUPAC Name2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O3S.C2HF3O2/c1-19-9-10-20(2)23(17-19)31(29,30)27(18-21(3)22-7-5-4-6-8-22)14-11-24(28)26-15-12-25-13-16-26;3-2(4,5)1(6)7/h4-10,17,21,25H,11-16,18H2,1-3H3;(H,6,7)
InChIKeyMKWNHNXMFRWMHF-UHFFFAOYSA-N
XLogP3.55
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056640
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056537
N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058681
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056648
5-chloro-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 94073907
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 94078447

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056559) is 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKWNHNXMFRWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S.C2HF3O2/c1-19-9-10-20(2)23(17-19)31(29,30)27(18-21(3)22-7-5-4-6-8-22)14-11-24(28)26-15-12-25-13-16-26;3-2(4,5)1(6)7/h4-10,17,21,25H,11-16,18H2,1-3H3;(H,6,7).
What are the key properties of 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.64 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).