ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

C22H27N3O5S — CID 99969143

IUPACethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)18-8-9-20(16(2)14-18)23-21(26)17-6-5-7-19(15-17)31(28,29)25-12-10-24(3)11-13-25/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)
InChIKeyBAHXAYHFPVANNC-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.36
Rot. Bonds6

About ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate

ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (PubChem CID 99969143) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
PubChem CID99969143
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)18-8-9-20(16(2)14-18)23-21(26)17-6-5-7-19(15-17)31(28,29)25-12-10-24(3)11-13-25/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26)
InChIKeyBAHXAYHFPVANNC-UHFFFAOYSA-N
XLogP2.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylsulfonylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55612909
methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413152
ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99968645
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
ethyl 1-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]cyclohexane-1-carboxylate
CID 55993738
N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31507527
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-(4-fluoro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 26239928
N-[2-(2-ethylanilino)-2-oxoethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31288599

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate (CID 99969143) is ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is BAHXAYHFPVANNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-4-30-22(27)18-8-9-20(16(2)14-18)23-21(26)17-6-5-7-19(15-17)31(28,29)25-12-10-24(3)11-13-25/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate?
ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 445.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 99969143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).