4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C24H30F3N3O7S — CID 154578421

IUPAC4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2cccc(OC)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O5S.C2HF3O2/c1-29-20-8-6-19(7-9-20)22(26)24(17-18-4-3-5-21(16-18)30-2)14-15-31(27,28)25-12-10-23-11-13-25;3-2(4,5)1(6)7/h3-9,16,23H,10-15,17H2,1-2H3;(H,6,7)
InChIKeyCAAWRPCRNDTKTR-UHFFFAOYSA-N
MW561.58 g/mol
LogP2.21
Rot. Bonds9

About 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 154578421) has the molecular formula C24H30F3N3O7S and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID154578421
Molecular FormulaC24H30F3N3O7S
Molecular Weight561.58 g/mol
Exact Mass561.18
IUPAC Name4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2cccc(OC)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O5S.C2HF3O2/c1-29-20-8-6-19(7-9-20)22(26)24(17-18-4-3-5-21(16-18)30-2)14-15-31(27,28)25-12-10-23-11-13-25;3-2(4,5)1(6)7/h3-9,16,23H,10-15,17H2,1-2H3;(H,6,7)
InChIKeyCAAWRPCRNDTKTR-UHFFFAOYSA-N
XLogP2.21
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061651
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058429
N-ethyl-3-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061588
N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146061610
3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057618
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058528
2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061645
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061557
3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146061538

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 154578421) is 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2cccc(OC)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CAAWRPCRNDTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.C2HF3O2/c1-29-20-8-6-19(7-9-20)22(26)24(17-18-4-3-5-21(16-18)30-2)14-15-31(27,28)25-12-10-23-11-13-25;3-2(4,5)1(6)7/h3-9,16,23H,10-15,17H2,1-2H3;(H,6,7).
What are the key properties of 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.58 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154578421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).