methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate

C15H20N2O4S — CID 120721632

IUPACmethyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2=CCNCC2)c(C)c1
InChIInChI=1S/C15H20N2O4S/c1-11-9-13(15(18)21-2)3-4-14(11)22(19,20)17-10-12-5-7-16-8-6-12/h3-5,9,16-17H,6-8,10H2,1-2H3
InChIKeyQXVFRHIKNMAOQK-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.98
Rot. Bonds5

About methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate

methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate (PubChem CID 120721632) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
PubChem CID120721632
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2=CCNCC2)c(C)c1
InChIInChI=1S/C15H20N2O4S/c1-11-9-13(15(18)21-2)3-4-14(11)22(19,20)17-10-12-5-7-16-8-6-12/h3-5,9,16-17H,6-8,10H2,1-2H3
InChIKeyQXVFRHIKNMAOQK-UHFFFAOYSA-N
XLogP0.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
CID 120721777
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate
CID 114694295
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
ethyl 2-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)acetate
CID 114694281
2-chloro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721603
2-chloro-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721293
2,4,6-trimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694284
4-methoxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721590
methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716326
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate (CID 120721632) is methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCC2=CCNCC2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The InChIKey is QXVFRHIKNMAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11-9-13(15(18)21-2)3-4-14(11)22(19,20)17-10-12-5-7-16-8-6-12/h3-5,9,16-17H,6-8,10H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate has a molecular weight of 324.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 120721632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).