4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C27H36F3N3O5S — CID 146065370

IUPAC4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)N(CCCc2ccccc2)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O3S.C2HF3O2/c1-21(2)19-23-10-12-24(13-11-23)32(30,31)28(16-6-9-22-7-4-3-5-8-22)20-25(29)27-17-14-26-15-18-27;3-2(4,5)1(6)7/h3-5,7-8,10-13,21,26H,6,9,14-20H2,1-2H3;(H,6,7)
InChIKeyHNOQOWSPVNEDBV-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.57
Rot. Bonds10

About 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146065370) has the molecular formula C27H36F3N3O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146065370
Molecular FormulaC27H36F3N3O5S
Molecular Weight571.66 g/mol
Exact Mass571.23
IUPAC Name4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)N(CCCc2ccccc2)CC(=O)N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O3S.C2HF3O2/c1-21(2)19-23-10-12-24(13-11-23)32(30,31)28(16-6-9-22-7-4-3-5-8-22)20-25(29)27-17-14-26-15-18-27;3-2(4,5)1(6)7/h3-5,7-8,10-13,21,26H,6,9,14-20H2,1-2H3;(H,6,7)
InChIKeyHNOQOWSPVNEDBV-UHFFFAOYSA-N
XLogP3.57
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide
CID 50788403
N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934330
N-(2-methoxyethyl)-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058667
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
N-[(3-methoxyphenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934375
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146065370) is 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)Cc1ccc(S(=O)(=O)N(CCCc2ccccc2)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-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HNOQOWSPVNEDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S.C2HF3O2/c1-21(2)19-23-10-12-24(13-11-23)32(30,31)28(16-6-9-22-7-4-3-5-8-22)20-25(29)27-17-14-26-15-18-27;3-2(4,5)1(6)7/h3-5,7-8,10-13,21,26H,6,9,14-20H2,1-2H3;(H,6,7).
What are the key properties of 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.66 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146065370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).