3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid

C26H31F3N4O5S — CID 146059146

IUPAC3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
SMILESC=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3S.C2HF3O2/c1-4-14-28(15-5-2)24(29)20-10-11-22(27-16-12-25-13-17-27)21(18-20)26-32(30,31)23-9-7-6-8-19(23)3;3-2(4,5)1(6)7/h4-11,18,25-26H,1-2,12-17H2,3H3;(H,6,7)
InChIKeyPRLWBPFWAYAEOE-UHFFFAOYSA-N
MW568.62 g/mol
LogP3.65
Rot. Bonds9

About 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid

3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059146) has the molecular formula C26H31F3N4O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146059146
Molecular FormulaC26H31F3N4O5S
Molecular Weight568.62 g/mol
Exact Mass568.20
IUPAC Name3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
SMILESC=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O3S.C2HF3O2/c1-4-14-28(15-5-2)24(29)20-10-11-22(27-16-12-25-13-17-27)21(18-20)26-32(30,31)23-9-7-6-8-19(23)3;3-2(4,5)1(6)7/h4-11,18,25-26H,1-2,12-17H2,3H3;(H,6,7)
InChIKeyPRLWBPFWAYAEOE-UHFFFAOYSA-N
XLogP3.65
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;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

3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059178
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059020
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058935
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid (CID 146059146) is 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid is C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PRLWBPFWAYAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S.C2HF3O2/c1-4-14-28(15-5-2)24(29)20-10-11-22(27-16-12-25-13-17-27)21(18-20)26-32(30,31)23-9-7-6-8-19(23)3;3-2(4,5)1(6)7/h4-11,18,25-26H,1-2,12-17H2,3H3;(H,6,7).
What are the key properties of 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.62 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).