[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

C28H31N3O5S — CID 16569621

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N3O5S/c1-22(27(32)31-19-17-30(18-20-31)21-23-9-5-3-6-10-23)36-28(33)24-13-15-26(16-14-24)37(34,35)29(2)25-11-7-4-8-12-25/h3-16,22H,17-21H2,1-2H3
InChIKeyCVNKETIWWOFGSZ-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.40
Rot. Bonds8

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 16569621) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID16569621
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H31N3O5S/c1-22(27(32)31-19-17-30(18-20-31)21-23-9-5-3-6-10-23)36-28(33)24-13-15-26(16-14-24)37(34,35)29(2)25-11-7-4-8-12-25/h3-16,22H,17-21H2,1-2H3
InChIKeyCVNKETIWWOFGSZ-UHFFFAOYSA-N
XLogP3.40
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 39903145
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440119
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55356523
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46544154
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55472597
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943976
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55475903

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 16569621) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is CC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is CVNKETIWWOFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-22(27(32)31-19-17-30(18-20-31)21-23-9-5-3-6-10-23)36-28(33)24-13-15-26(16-14-24)37(34,35)29(2)25-11-7-4-8-12-25/h3-16,22H,17-21H2,1-2H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 521.64 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16569621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).