N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C23H27ClF3N3O6S — CID 146061515

IUPACN-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)Cc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN3O4S.C2HF3O2/c1-29-20-9-5-3-7-18(20)21(26)24(16-17-6-2-4-8-19(17)22)14-15-30(27,28)25-12-10-23-11-13-25;3-2(4,5)1(6)7/h2-9,23H,10-16H2,1H3;(H,6,7)
InChIKeyFWTZVYZYWWQBLS-UHFFFAOYSA-N
MW566.00 g/mol
LogP2.86
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061515) has the molecular formula C23H27ClF3N3O6S and a molecular weight of 566.00 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061515
Molecular FormulaC23H27ClF3N3O6S
Molecular Weight566.00 g/mol
Exact Mass565.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)Cc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN3O4S.C2HF3O2/c1-29-20-9-5-3-7-18(20)21(26)24(16-17-6-2-4-8-19(17)22)14-15-30(27,28)25-12-10-23-11-13-25;3-2(4,5)1(6)7/h2-9,23H,10-16H2,1H3;(H,6,7)
InChIKeyFWTZVYZYWWQBLS-UHFFFAOYSA-N
XLogP2.86
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.00
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061557
2-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50819060
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061683
2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061645
N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061651
2-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090765
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421
3-chloro-4-fluoro-N-[(2-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057177
4-chloro-N-[(2-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146074122
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525
N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146061610

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061515) is N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)Cc1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FWTZVYZYWWQBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S.C2HF3O2/c1-29-20-9-5-3-7-18(20)21(26)24(16-17-6-2-4-8-19(17)22)14-15-30(27,28)25-12-10-23-11-13-25;3-2(4,5)1(6)7/h2-9,23H,10-16H2,1H3;(H,6,7).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.00 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).