2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C23H34ClF3N4O5S — CID 146061683

IUPAC2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33ClN4O3S.C2HF3O2/c1-18-6-4-5-11-24(18)14-15-25(21(27)19-7-2-3-8-20(19)22)16-17-30(28,29)26-12-9-23-10-13-26;3-2(4,5)1(6)7/h2-3,7-8,18,23H,4-6,9-17H2,1H3;(H,6,7)
InChIKeyXYSFEYCJBQMMLW-UHFFFAOYSA-N
MW571.06 g/mol
LogP2.52
Rot. Bonds8

About 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061683) has the molecular formula C23H34ClF3N4O5S and a molecular weight of 571.06 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061683
Molecular FormulaC23H34ClF3N4O5S
Molecular Weight571.06 g/mol
Exact Mass570.19
IUPAC Name2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33ClN4O3S.C2HF3O2/c1-18-6-4-5-11-24(18)14-15-25(21(27)19-7-2-3-8-20(19)22)16-17-30(28,29)26-12-9-23-10-13-26;3-2(4,5)1(6)7/h2-3,7-8,18,23H,4-6,9-17H2,1H3;(H,6,7)
InChIKeyXYSFEYCJBQMMLW-UHFFFAOYSA-N
XLogP2.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.06
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090809
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
2-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090765
2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061645
2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061557
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146056750
N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061651
N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058832
4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 92503869
N-cyclopentyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061683) is 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is CC1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XYSFEYCJBQMMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3S.C2HF3O2/c1-18-6-4-5-11-24(18)14-15-25(21(27)19-7-2-3-8-20(19)22)16-17-30(28,29)26-12-9-23-10-13-26;3-2(4,5)1(6)7/h2-3,7-8,18,23H,4-6,9-17H2,1H3;(H,6,7).
What are the key properties of 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.06 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).