methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride

C16H24ClN3O5S — CID 119967573

IUPACmethyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCNCC2)c1.Cl
InChIInChI=1S/C16H23N3O5S.ClH/c1-12-4-5-13(16(21)24-3)10-14(12)25(22,23)18(2)11-15(20)19-8-6-17-7-9-19;/h4-5,10,17H,6-9,11H2,1-3H3;1H
InChIKeyNGXHYKDVLKBFLW-UHFFFAOYSA-N
MW405.90 g/mol
LogP0.26
Rot. Bonds5

About methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride

methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride (PubChem CID 119967573) has the molecular formula C16H24ClN3O5S and a molecular weight of 405.90 g/mol. Its IUPAC name is methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
PubChem CID119967573
Molecular FormulaC16H24ClN3O5S
Molecular Weight405.90 g/mol
Exact Mass405.11
IUPAC Namemethyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCNCC2)c1.Cl
InChIInChI=1S/C16H23N3O5S.ClH/c1-12-4-5-13(16(21)24-3)10-14(12)25(22,23)18(2)11-15(20)19-8-6-17-7-9-19;/h4-5,10,17H,6-9,11H2,1-3H3;1H
InChIKeyNGXHYKDVLKBFLW-UHFFFAOYSA-N
XLogP0.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426
N,2-dimethyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967320
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
2,3-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967368
2,3,4-trifluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707682
4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967420
2-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018551
2-bromo-4-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967511
4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119967344

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride (CID 119967573) is methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCNCC2)c1.Cl.
What is the InChIKey of methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride?
The InChIKey is NGXHYKDVLKBFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S.ClH/c1-12-4-5-13(16(21)24-3)10-14(12)25(22,23)18(2)11-15(20)19-8-6-17-7-9-19;/h4-5,10,17H,6-9,11H2,1-3H3;1H.
What are the key properties of methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride?
methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride has a molecular weight of 405.90 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 119967573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).