N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C26H35F3N4O5S — CID 146062506

IUPACN-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-5-6-13-27(4)24(29)22-17-20(8-10-23(22)28-14-11-25-12-15-28)26-32(30,31)21-9-7-18(2)19(3)16-21;3-2(4,5)1(6)7/h7-10,16-17,25-26H,5-6,11-15H2,1-4H3;(H,6,7)
InChIKeyXQBMLEVHSWDTOB-UHFFFAOYSA-N
MW572.65 g/mol
LogP4.02
Rot. Bonds8

About N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062506) has the molecular formula C26H35F3N4O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146062506
Molecular FormulaC26H35F3N4O5S
Molecular Weight572.65 g/mol
Exact Mass572.23
IUPAC NameN-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-5-6-13-27(4)24(29)22-17-20(8-10-23(22)28-14-11-25-12-15-28)26-32(30,31)21-9-7-18(2)19(3)16-21;3-2(4,5)1(6)7/h7-10,16-17,25-26H,5-6,11-15H2,1-4H3;(H,6,7)
InChIKeyXQBMLEVHSWDTOB-UHFFFAOYSA-N
XLogP4.02
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide
CID 46379624
N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146071543
5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146062562
N-butyl-N-ethyl-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 20972197
N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023
N,N-dimethyl-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 50822497
5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062449
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062483

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146062506) is N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQBMLEVHSWDTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S.C2HF3O2/c1-5-6-13-27(4)24(29)22-17-20(8-10-23(22)28-14-11-25-12-15-28)26-32(30,31)21-9-7-18(2)19(3)16-21;3-2(4,5)1(6)7/h7-10,16-17,25-26H,5-6,11-15H2,1-4H3;(H,6,7).
What are the key properties of N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).