3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid

C28H34F3N5O6S — CID 146059178

IUPAC3-[(2-acetamido-5-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)c2cc(C)ccc2NC(C)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O4S.C2HF3O2/c1-5-13-31(14-6-2)26(33)21-8-10-24(30-15-11-27-12-16-30)23(18-21)29-36(34,35)25-17-19(3)7-9-22(25)28-20(4)32;3-2(4,5)1(6)7/h5-10,17-18,27,29H,1-2,11-16H2,3-4H3,(H,28,32);(H,6,7)
InChIKeyHYSKUWMQMSANGN-UHFFFAOYSA-N
MW625.67 g/mol
LogP3.61
Rot. Bonds10

About 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid

3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059178) has the molecular formula C28H34F3N5O6S and a molecular weight of 625.67 g/mol. Its IUPAC name is 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146059178
Molecular FormulaC28H34F3N5O6S
Molecular Weight625.67 g/mol
Exact Mass625.22
IUPAC Name3-[(2-acetamido-5-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)c2cc(C)ccc2NC(C)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O4S.C2HF3O2/c1-5-13-31(14-6-2)26(33)21-8-10-24(30-15-11-27-12-16-30)23(18-21)29-36(34,35)25-17-19(3)7-9-22(25)28-20(4)32;3-2(4,5)1(6)7/h5-10,17-18,27,29H,1-2,11-16H2,3-4H3,(H,28,32);(H,6,7)
InChIKeyHYSKUWMQMSANGN-UHFFFAOYSA-N
XLogP3.61
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.67
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059146
3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide
CID 46333477
N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059020
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059070
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(4-methylphenyl)sulfonylamino]-N,N-bis(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333292

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid (CID 146059178) is 3-[(2-acetamido-5-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-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-acetamido-5-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)c2cc(C)ccc2NC(C)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HYSKUWMQMSANGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S.C2HF3O2/c1-5-13-31(14-6-2)26(33)21-8-10-24(30-15-11-27-12-16-30)23(18-21)29-36(34,35)25-17-19(3)7-9-22(25)28-20(4)32;3-2(4,5)1(6)7/h5-10,17-18,27,29H,1-2,11-16H2,3-4H3,(H,28,32);(H,6,7).
What are the key properties of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid?
3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.67 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).