N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C25H39F3N4O5S — CID 146058832

IUPACN-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(S(=O)(=O)N(CCN2CCCCC2C)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H38N4O3S.C2HF3O2/c1-19(2)21-7-9-22(10-8-21)31(29,30)27(17-16-25-13-5-4-6-20(25)3)18-23(28)26-14-11-24-12-15-26;3-2(4,5)1(6)7/h7-10,19-20,24H,4-6,11-18H2,1-3H3;(H,6,7)
InChIKeyJQCBQWGSLCPXJZ-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.74
Rot. Bonds8

About N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058832) has the molecular formula C25H39F3N4O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058832
Molecular FormulaC25H39F3N4O5S
Molecular Weight564.67 g/mol
Exact Mass564.26
IUPAC NameN-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(S(=O)(=O)N(CCN2CCCCC2C)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H38N4O3S.C2HF3O2/c1-19(2)21-7-9-22(10-8-21)31(29,30)27(17-16-25-13-5-4-6-20(25)3)18-23(28)26-14-11-24-12-15-26;3-2(4,5)1(6)7/h7-10,19-20,24H,4-6,11-18H2,1-3H3;(H,6,7)
InChIKeyJQCBQWGSLCPXJZ-UHFFFAOYSA-N
XLogP2.74
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058667
4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056757
3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056759
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146056750
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
N-cycloheptyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide
CID 50788565
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
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-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 92503869

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(S(=O)(=O)N(CCN2CCCCC2C)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JQCBQWGSLCPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S.C2HF3O2/c1-19(2)21-7-9-22(10-8-21)31(29,30)27(17-16-25-13-5-4-6-20(25)3)18-23(28)26-14-11-24-12-15-26;3-2(4,5)1(6)7/h7-10,19-20,24H,4-6,11-18H2,1-3H3;(H,6,7).
What are the key properties of N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.67 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).