4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H39F3N4O5S — CID 146058842

IUPAC4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H38N4O3S.C2HF3O2/c1-20(2)18-21-6-8-22(9-7-21)31(29,30)27(17-16-25-12-4-3-5-13-25)19-23(28)26-14-10-24-11-15-26;3-2(4,5)1(6)7/h6-9,20,24H,3-5,10-19H2,1-2H3;(H,6,7)
InChIKeyIRCIFCJZFBKCHJ-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.43
Rot. Bonds9

About 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058842) has the molecular formula C25H39F3N4O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058842
Molecular FormulaC25H39F3N4O5S
Molecular Weight564.67 g/mol
Exact Mass564.26
IUPAC Name4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H38N4O3S.C2HF3O2/c1-20(2)18-21-6-8-22(9-7-21)31(29,30)27(17-16-25-12-4-3-5-13-25)19-23(28)26-14-10-24-11-15-26;3-2(4,5)1(6)7/h6-9,20,24H,3-5,10-19H2,1-2H3;(H,6,7)
InChIKeyIRCIFCJZFBKCHJ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
4-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 50788442
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058832
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 50788677
2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058827
N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058667
3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056719
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934330
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058842) is 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IRCIFCJZFBKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S.C2HF3O2/c1-20(2)18-21-6-8-22(9-7-21)31(29,30)27(17-16-25-12-4-3-5-13-25)19-23(28)26-14-10-24-11-15-26;3-2(4,5)1(6)7/h6-9,20,24H,3-5,10-19H2,1-2H3;(H,6,7).
What are the key properties of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.67 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).