methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate

C13H18N2O4S — CID 107423157

IUPACmethyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2(C)CCNC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-13(7-8-14-9-13)15-20(17,18)11-5-3-10(4-6-11)12(16)19-2/h3-6,14-15H,7-9H2,1-2H3
InChIKeyBEKAVZHMPMZLPR-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.50
Rot. Bonds4

About methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate

methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate (PubChem CID 107423157) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate
PubChem CID107423157
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2(C)CCNC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-13(7-8-14-9-13)15-20(17,18)11-5-3-10(4-6-11)12(16)19-2/h3-6,14-15H,7-9H2,1-2H3
InChIKeyBEKAVZHMPMZLPR-UHFFFAOYSA-N
XLogP0.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate
CID 107423375
4-ethyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423198
4-ethoxy-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423356
3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423148
methyl 4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoate
CID 65112879
4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 47377345
2,3,4,5,6-pentamethyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423252
methyl 4-(4-methylpiperidin-4-yl)oxybenzoate
CID 117053542
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
5-bromo-N-(3-methylpyrrolidin-3-yl)pyridine-3-sulfonamide
CID 107423348
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]benzoate;hydrochloride
CID 119958825
4-hydroxy-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687056

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate (CID 107423157) is methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC2(C)CCNC2)cc1.
What is the InChIKey of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
The InChIKey is BEKAVZHMPMZLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(7-8-14-9-13)15-20(17,18)11-5-3-10(4-6-11)12(16)19-2/h3-6,14-15H,7-9H2,1-2H3.
What are the key properties of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 107423157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).