methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate

C13H18N2O4S — CID 62540597

IUPACmethyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)10-4-2-6-12(8-10)20(17,18)15-9-11-5-3-7-14-11/h2,4,6,8,11,14-15H,3,5,7,9H2,1H3
InChIKeyVIWULBAWIAVADF-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.50
Rot. Bonds5

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

methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (PubChem CID 62540597) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
PubChem CID62540597
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)10-4-2-6-12(8-10)20(17,18)15-9-11-5-3-7-14-11/h2,4,6,8,11,14-15H,3,5,7,9H2,1H3
InChIKeyVIWULBAWIAVADF-UHFFFAOYSA-N
XLogP0.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-propanoyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974575
methyl 3-(morpholin-3-ylmethylsulfamoyl)benzoate
CID 103548901
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride
CID 120666424
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119974554
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293
3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540771
N-[(2-methylphenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methylsulfamoyl]benzamide;hydrochloride
CID 154899456
3-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974220
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
2-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119974021

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (CID 62540597) is methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is COC(=O)c1cccc(S(=O)(=O)NCC2CCCN2)c1.
What is the InChIKey of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The InChIKey is VIWULBAWIAVADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)10-4-2-6-12(8-10)20(17,18)15-9-11-5-3-7-14-11/h2,4,6,8,11,14-15H,3,5,7,9H2,1H3.
What are the key properties of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 62540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).