methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride

C14H21ClN2O4S — CID 119974554

IUPACmethyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2)cc1C.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-8-12(5-6-13(10)14(17)20-2)21(18,19)16-9-11-4-3-7-15-11;/h5-6,8,11,15-16H,3-4,7,9H2,1-2H3;1H
InChIKeyAUQIPSVRZGPHPU-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride

methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride (PubChem CID 119974554) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
PubChem CID119974554
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2)cc1C.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-8-12(5-6-13(10)14(17)20-2)21(18,19)16-9-11-4-3-7-15-11;/h5-6,8,11,15-16H,3-4,7,9H2,1-2H3;1H
InChIKeyAUQIPSVRZGPHPU-UHFFFAOYSA-N
XLogP1.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
2-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119974021
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
CID 100566433
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
4-methoxy-2,6-dimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974453
N-[(2-methylphenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methylsulfamoyl]benzamide;hydrochloride
CID 154899456

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride?
The IUPAC name of methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride (CID 119974554) is methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride?
The canonical SMILES for methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)NCC2CCCN2)cc1C.Cl.
What is the InChIKey of methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride?
The InChIKey is AUQIPSVRZGPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-10-8-12(5-6-13(10)14(17)20-2)21(18,19)16-9-11-4-3-7-15-11;/h5-6,8,11,15-16H,3-4,7,9H2,1-2H3;1H.
What are the key properties of methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride?
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride is sourced from PubChem (CID 119974554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).