2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H32F3N3O5S — CID 146056667

IUPAC2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3S.C2HF3O2/c1-15(2)14-22(10-7-19(23)21-11-8-20-9-12-21)26(24,25)18-13-16(3)5-6-17(18)4;3-2(4,5)1(6)7/h5-6,13,15,20H,7-12,14H2,1-4H3;(H,6,7)
InChIKeyZFFQRJBIXVBFER-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.41
Rot. Bonds7

About 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056667) has the molecular formula C21H32F3N3O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056667
Molecular FormulaC21H32F3N3O5S
Molecular Weight495.56 g/mol
Exact Mass495.20
IUPAC Name2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3S.C2HF3O2/c1-15(2)14-22(10-7-19(23)21-11-8-20-9-12-21)26(24,25)18-13-16(3)5-6-17(18)4;3-2(4,5)1(6)7/h5-6,13,15,20H,7-12,14H2,1-4H3;(H,6,7)
InChIKeyZFFQRJBIXVBFER-UHFFFAOYSA-N
XLogP2.41
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056640
N-ethyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058681
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
N-[(3-methoxyphenyl)methyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056537
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056648
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971432
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056667) is 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZFFQRJBIXVBFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.C2HF3O2/c1-15(2)14-22(10-7-19(23)21-11-8-20-9-12-21)26(24,25)18-13-16(3)5-6-17(18)4;3-2(4,5)1(6)7/h5-6,13,15,20H,7-12,14H2,1-4H3;(H,6,7).
What are the key properties of 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).