methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride

C16H27Cl2N3O4S — CID 119994439

IUPACmethyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H25N3O4S.2ClH/c1-13-4-5-14(16(20)23-2)12-15(13)24(21,22)18-6-3-9-19-10-7-17-8-11-19;;/h4-5,12,17-18H,3,6-11H2,1-2H3;2*1H
InChIKeyDGXRTFSAQBDSOF-UHFFFAOYSA-N
MW428.38 g/mol
LogP1.20
Rot. Bonds7

About methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride

methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride (PubChem CID 119994439) has the molecular formula C16H27Cl2N3O4S and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
PubChem CID119994439
Molecular FormulaC16H27Cl2N3O4S
Molecular Weight428.38 g/mol
Exact Mass427.11
IUPAC Namemethyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H25N3O4S.2ClH/c1-13-4-5-14(16(20)23-2)12-15(13)24(21,22)18-6-3-9-19-10-7-17-8-11-19;;/h4-5,12,17-18H,3,6-11H2,1-2H3;2*1H
InChIKeyDGXRTFSAQBDSOF-UHFFFAOYSA-N
XLogP1.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.20
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

methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
CID 119994766
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994378
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate
CID 37309226
methyl 2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)furan-3-carboxylate
CID 119994394
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994618
2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994544
methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
CID 119967573

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
The IUPAC name of methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride (CID 119994439) is methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride.
What is the SMILES notation for methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
The canonical SMILES for methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride is COC(=O)c1ccc(C)c(S(=O)(=O)NCCCN2CCNCC2)c1.Cl.Cl.
What is the InChIKey of methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
The InChIKey is DGXRTFSAQBDSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.2ClH/c1-13-4-5-14(16(20)23-2)12-15(13)24(21,22)18-6-3-9-19-10-7-17-8-11-19;;/h4-5,12,17-18H,3,6-11H2,1-2H3;2*1H.
What are the key properties of methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride has a molecular weight of 428.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride is sourced from PubChem (CID 119994439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).