methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate

C14H20N2O4S — CID 62541476

IUPACmethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C14H20N2O4S/c1-10-5-6-11(14(17)20-2)8-13(10)21(18,19)16-9-12-4-3-7-15-12/h5-6,8,12,15-16H,3-4,7,9H2,1-2H3
InChIKeyTYVRDALHKLRMSP-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.81
Rot. Bonds5

About methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate

methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (PubChem CID 62541476) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
PubChem CID62541476
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C14H20N2O4S/c1-10-5-6-11(14(17)20-2)8-13(10)21(18,19)16-9-12-4-3-7-15-12/h5-6,8,12,15-16H,3-4,7,9H2,1-2H3
InChIKeyTYVRDALHKLRMSP-UHFFFAOYSA-N
XLogP0.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119974554
5-cyano-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974339
2-methoxy-5-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084395
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
2-fluoro-5-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 94479302
4-chloro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084488
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (CID 62541476) is methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCCN2)c1.
What is the InChIKey of methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The InChIKey is TYVRDALHKLRMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-5-6-11(14(17)20-2)8-13(10)21(18,19)16-9-12-4-3-7-15-12/h5-6,8,12,15-16H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 62541476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).