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

C25H33F3N4O5S — CID 146059145

IUPACN-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O3S.C2HF3O2/c1-4-5-14-26(3)23(28)19-10-11-21(27-15-12-24-13-16-27)20(17-19)25-31(29,30)22-9-7-6-8-18(22)2;3-2(4,5)1(6)7/h6-11,17,24-25H,4-5,12-16H2,1-3H3;(H,6,7)
InChIKeyUQXCQPRQKZPMQI-UHFFFAOYSA-N
MW558.62 g/mol
LogP3.71
Rot. Bonds8

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

N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059145) has the molecular formula C25H33F3N4O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059145
Molecular FormulaC25H33F3N4O5S
Molecular Weight558.62 g/mol
Exact Mass558.21
IUPAC NameN-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O3S.C2HF3O2/c1-4-5-14-26(3)23(28)19-10-11-21(27-15-12-24-13-16-27)20(17-19)25-31(29,30)22-9-7-6-8-18(22)2;3-2(4,5)1(6)7/h6-11,17,24-25H,4-5,12-16H2,1-3H3;(H,6,7)
InChIKeyUQXCQPRQKZPMQI-UHFFFAOYSA-N
XLogP3.71
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059146
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023
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-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058935
N-butyl-N-methyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333391
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
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-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062506

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059145) is N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCCCN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UQXCQPRQKZPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.C2HF3O2/c1-4-5-14-26(3)23(28)19-10-11-21(27-15-12-24-13-16-27)20(17-19)25-31(29,30)22-9-7-6-8-18(22)2;3-2(4,5)1(6)7/h6-11,17,24-25H,4-5,12-16H2,1-3H3;(H,6,7).
What are the key properties of N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.62 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).