2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C21H32F3N3O6S — CID 146061557

IUPAC2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C(=O)N(CCC(C)C)CCS(=O)(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O4S.C2HF3O2/c1-16(2)8-11-21(19(23)17-6-4-5-7-18(17)26-3)14-15-27(24,25)22-12-9-20-10-13-22;3-2(4,5)1(6)7/h4-7,16,20H,8-15H2,1-3H3;(H,6,7)
InChIKeyDAZDXNIOZYZUDB-UHFFFAOYSA-N
MW511.56 g/mol
LogP2.05
Rot. Bonds9

About 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061557) has the molecular formula C21H32F3N3O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061557
Molecular FormulaC21H32F3N3O6S
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C(=O)N(CCC(C)C)CCS(=O)(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O4S.C2HF3O2/c1-16(2)8-11-21(19(23)17-6-4-5-7-18(17)26-3)14-15-27(24,25)22-12-9-20-10-13-22;3-2(4,5)1(6)7/h4-7,16,20H,8-15H2,1-3H3;(H,6,7)
InChIKeyDAZDXNIOZYZUDB-UHFFFAOYSA-N
XLogP2.05
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
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-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
2-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50819060
N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146074146
2-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090765
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061683
4-bromo-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061723
N-(3-methylbutyl)-2-(4-methylphenyl)-N-(2-piperazin-1-ylsulfonylethyl)acetamide
CID 50819080
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061557) is 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccccc1C(=O)N(CCC(C)C)CCS(=O)(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DAZDXNIOZYZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S.C2HF3O2/c1-16(2)8-11-21(19(23)17-6-4-5-7-18(17)26-3)14-15-27(24,25)22-12-9-20-10-13-22;3-2(4,5)1(6)7/h4-7,16,20H,8-15H2,1-3H3;(H,6,7).
What are the key properties of 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.56 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).