N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C20H30F3N3O6S — CID 146058667

IUPACN-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O4S.C2HF3O2/c1-15(2)16-4-6-17(7-5-16)26(23,24)21(12-13-25-3)14-18(22)20-10-8-19-9-11-20;3-2(4,5)1(6)7/h4-7,15,19H,8-14H2,1-3H3;(H,6,7)
InChIKeyHBZLZKOXJKTYFY-UHFFFAOYSA-N
MW497.54 g/mol
LogP1.51
Rot. Bonds8

About N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058667) has the molecular formula C20H30F3N3O6S and a molecular weight of 497.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058667
Molecular FormulaC20H30F3N3O6S
Molecular Weight497.54 g/mol
Exact Mass497.18
IUPAC NameN-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O4S.C2HF3O2/c1-15(2)16-4-6-17(7-5-16)26(23,24)21(12-13-25-3)14-18(22)20-10-8-19-9-11-20;3-2(4,5)1(6)7/h4-7,15,19H,8-14H2,1-3H3;(H,6,7)
InChIKeyHBZLZKOXJKTYFY-UHFFFAOYSA-N
XLogP1.51
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
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-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-(2-methoxyethyl)-2,4,6-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934351
4-ethoxy-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319253
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058667) is N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is COCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBZLZKOXJKTYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.C2HF3O2/c1-15(2)16-4-6-17(7-5-16)26(23,24)21(12-13-25-3)14-18(22)20-10-8-19-9-11-20;3-2(4,5)1(6)7/h4-7,15,19H,8-14H2,1-3H3;(H,6,7).
What are the key properties of N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 497.54 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).