3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C23H28F3N5O6S — CID 146058935

IUPAC3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O4S.C2HF3O2/c1-22-20(27)15-25(2)21(28)16-8-9-19(26-12-10-23-11-13-26)18(14-16)24-31(29,30)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,14,23-24H,10-13,15H2,1-2H3,(H,22,27);(H,6,7)
InChIKeyKEXNBBXSOJCLAK-UHFFFAOYSA-N
MW559.57 g/mol
LogP1.35
Rot. Bonds7

About 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058935) has the molecular formula C23H28F3N5O6S and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146058935
Molecular FormulaC23H28F3N5O6S
Molecular Weight559.57 g/mol
Exact Mass559.17
IUPAC Name3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O4S.C2HF3O2/c1-22-20(27)15-25(2)21(28)16-8-9-19(26-12-10-23-11-13-26)18(14-16)24-31(29,30)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,14,23-24H,10-13,15H2,1-2H3,(H,22,27);(H,6,7)
InChIKeyKEXNBBXSOJCLAK-UHFFFAOYSA-N
XLogP1.35
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide
CID 46333381
N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333492
N-[2-(diethylamino)-2-oxoethyl]-3-[(4-methoxyphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058910
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
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-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059020
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059146

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146058935) is 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KEXNBBXSOJCLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S.C2HF3O2/c1-22-20(27)15-25(2)21(28)16-8-9-19(26-12-10-23-11-13-26)18(14-16)24-31(29,30)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,14,23-24H,10-13,15H2,1-2H3,(H,22,27);(H,6,7).
What are the key properties of 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.57 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).