methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate

C15H23N3O4S — CID 119994766

IUPACmethyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCN2CCNCC2)c1
InChIInChI=1S/C15H23N3O4S/c1-22-15(19)13-4-2-5-14(12-13)23(20,21)17-6-3-9-18-10-7-16-8-11-18/h2,4-5,12,16-17H,3,6-11H2,1H3
InChIKeyVSRMQELUDRCHEL-UHFFFAOYSA-N
MW341.43 g/mol
LogP0.05
Rot. Bonds7

About methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate

methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate (PubChem CID 119994766) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
PubChem CID119994766
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Namemethyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCN2CCNCC2)c1
InChIInChI=1S/C15H23N3O4S/c1-22-15(19)13-4-2-5-14(12-13)23(20,21)17-6-3-9-18-10-7-16-8-11-18/h2,4-5,12,16-17H,3,6-11H2,1H3
InChIKeyVSRMQELUDRCHEL-UHFFFAOYSA-N
XLogP0.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994662
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994378
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
3,5-dimethoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994383
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate?
The IUPAC name of methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate (CID 119994766) is methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate is COC(=O)c1cccc(S(=O)(=O)NCCCN2CCNCC2)c1.
What is the InChIKey of methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate?
The InChIKey is VSRMQELUDRCHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-22-15(19)13-4-2-5-14(12-13)23(20,21)17-6-3-9-18-10-7-16-8-11-18/h2,4-5,12,16-17H,3,6-11H2,1H3.
What are the key properties of methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate?
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate has a molecular weight of 341.43 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate is sourced from PubChem (CID 119994766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).