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

C14H20N2O4S — CID 107423375

IUPACmethyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NC2(C)CCNC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-14(7-8-15-10-14)16-21(18,19)9-11-3-5-12(6-4-11)13(17)20-2/h3-6,15-16H,7-10H2,1-2H3
InChIKeyKVRWZNQOGSQTQE-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.64
Rot. Bonds5

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

methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate (PubChem CID 107423375) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate
PubChem CID107423375
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NC2(C)CCNC2)cc1
InChIInChI=1S/C14H20N2O4S/c1-14(7-8-15-10-14)16-21(18,19)9-11-3-5-12(6-4-11)13(17)20-2/h3-6,15-16H,7-10H2,1-2H3
InChIKeyKVRWZNQOGSQTQE-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 107423157
methyl 4-[[(4-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 63122386
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
4-ethoxy-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423356
methyl 4-[(2-aminocyclopropyl)sulfamoylmethyl]benzoate
CID 43597111
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423148
methyl 4-(4-methylpiperidin-4-yl)oxybenzoate
CID 117053542
methyl 4-[[(1-methylcyclobutyl)amino]methyl]benzoate
CID 115924433
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate (CID 107423375) is methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NC2(C)CCNC2)cc1.
What is the InChIKey of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate?
The InChIKey is KVRWZNQOGSQTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(7-8-15-10-14)16-21(18,19)9-11-3-5-12(6-4-11)13(17)20-2/h3-6,15-16H,7-10H2,1-2H3.
What are the key properties of methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate?
methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoylmethyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.64, 5 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)sulfamoylmethyl]benzoate is sourced from PubChem (CID 107423375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).