ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate

C24H33N3O4S — CID 55682051

IUPACethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C24H33N3O4S/c1-4-31-24(28)21-8-10-23(11-9-21)32(29,30)25-20(3)12-13-26-14-16-27(17-15-26)22-7-5-6-19(2)18-22/h5-11,18,20,25H,4,12-17H2,1-3H3
InChIKeyNLNZOYXTXHUNCQ-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.05
Rot. Bonds9

About ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate

ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate (PubChem CID 55682051) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate
PubChem CID55682051
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Nameethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C24H33N3O4S/c1-4-31-24(28)21-8-10-23(11-9-21)32(29,30)25-20(3)12-13-26-14-16-27(17-15-26)22-7-5-6-19(2)18-22/h5-11,18,20,25H,4,12-17H2,1-3H3
InChIKeyNLNZOYXTXHUNCQ-UHFFFAOYSA-N
XLogP3.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate with MolForge

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Related Compounds

4-(butan-2-ylsulfamoyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624611
2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46452528
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46480147
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-(phenylsulfamoyl)benzamide
CID 30900136
3-[(2-chlorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662536
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate (CID 55682051) is ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate?
The InChIKey is NLNZOYXTXHUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-31-24(28)21-8-10-23(11-9-21)32(29,30)25-20(3)12-13-26-14-16-27(17-15-26)22-7-5-6-19(2)18-22/h5-11,18,20,25H,4,12-17H2,1-3H3.
What are the key properties of ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate?
ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate has a molecular weight of 459.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate is sourced from PubChem (CID 55682051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).