3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H39F3N4O5S — CID 146056719

IUPAC3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H38N4O3S.C2HF3O2/c1-20-7-8-22(19-21(20)2)31(29,30)27(15-6-14-25-12-4-3-5-13-25)16-9-23(28)26-17-10-24-11-18-26;3-2(4,5)1(6)7/h7-8,19,24H,3-6,9-18H2,1-2H3;(H,6,7)
InChIKeyQFEUCGCKIKHZOC-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.63
Rot. Bonds9

About 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056719) has the molecular formula C25H39F3N4O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056719
Molecular FormulaC25H39F3N4O5S
Molecular Weight564.67 g/mol
Exact Mass564.26
IUPAC Name3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H38N4O3S.C2HF3O2/c1-20-7-8-22(19-21(20)2)31(29,30)27(15-6-14-25-12-4-3-5-13-25)16-9-23(28)26-17-10-24-11-18-26;3-2(4,5)1(6)7/h7-8,19,24H,3-6,9-18H2,1-2H3;(H,6,7)
InChIKeyQFEUCGCKIKHZOC-UHFFFAOYSA-N
XLogP2.63
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056782
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775815
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 50775848
N-cyclopropyl-3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056430
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775980
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
3,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057538
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056719) is 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QFEUCGCKIKHZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S.C2HF3O2/c1-20-7-8-22(19-21(20)2)31(29,30)27(15-6-14-25-12-4-3-5-13-25)16-9-23(28)26-17-10-24-11-18-26;3-2(4,5)1(6)7/h7-8,19,24H,3-6,9-18H2,1-2H3;(H,6,7).
What are the key properties of 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.67 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).