N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H26F3N3O5S — CID 146058640

IUPACN-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3S.C2HF3O2/c24-20(22-15-12-21-13-16-22)17-23(14-11-18-7-3-1-4-8-18)27(25,26)19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-10,21H,11-17H2;(H,6,7)
InChIKeyRIWWBGDLRLNMPK-UHFFFAOYSA-N
MW501.53 g/mol
LogP1.99
Rot. Bonds7

About N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058640) has the molecular formula C22H26F3N3O5S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058640
Molecular FormulaC22H26F3N3O5S
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC NameN-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3S.C2HF3O2/c24-20(22-15-12-21-13-16-22)17-23(14-11-18-7-3-1-4-8-18)27(25,26)19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-10,21H,11-17H2;(H,6,7)
InChIKeyRIWWBGDLRLNMPK-UHFFFAOYSA-N
XLogP1.99
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 163336465
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide
CID 50788403
N-cyclopentyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058585
2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 50788654
1-[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]piperidine-4-carboxamide
CID 45374478
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058667
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058640) is N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RIWWBGDLRLNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.C2HF3O2/c24-20(22-15-12-21-13-16-22)17-23(14-11-18-7-3-1-4-8-18)27(25,26)19-9-5-2-6-10-19;3-2(4,5)1(6)7/h1-10,21H,11-17H2;(H,6,7).
What are the key properties of N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).