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

C26H34F3N3O7S — CID 146056560

IUPAC2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O5S.C2HF3O2/c1-19(20-7-5-4-6-8-20)18-27(14-11-24(28)26-15-12-25-13-16-26)33(29,30)23-17-21(31-2)9-10-22(23)32-3;3-2(4,5)1(6)7/h4-10,17,19,25H,11-16,18H2,1-3H3;(H,6,7)
InChIKeyGTXFUEXWIBDYBG-UHFFFAOYSA-N
MW589.63 g/mol
LogP2.95
Rot. Bonds10

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

2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056560) has the molecular formula C26H34F3N3O7S and a molecular weight of 589.63 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056560
Molecular FormulaC26H34F3N3O7S
Molecular Weight589.63 g/mol
Exact Mass589.21
IUPAC Name2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O5S.C2HF3O2/c1-19(20-7-5-4-6-8-20)18-27(14-11-24(28)26-15-12-25-13-16-26)33(29,30)23-17-21(31-2)9-10-22(23)32-3;3-2(4,5)1(6)7/h4-10,17,19,25H,11-16,18H2,1-3H3;(H,6,7)
InChIKeyGTXFUEXWIBDYBG-UHFFFAOYSA-N
XLogP2.95
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 94073907
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-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436
3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501795
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056534
2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058827
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776001
3,4-dimethoxy-N-(3-methylbutyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056451
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056537
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056560) is 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(OC)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-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GTXFUEXWIBDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S.C2HF3O2/c1-19(20-7-5-4-6-8-20)18-27(14-11-24(28)26-15-12-25-13-16-26)33(29,30)23-17-21(31-2)9-10-22(23)32-3;3-2(4,5)1(6)7/h4-10,17,19,25H,11-16,18H2,1-3H3;(H,6,7).
What are the key properties of 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.63 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).