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

C13H17BrN2O4S — CID 119974135

IUPACmethyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2)c(Br)c1
InChIInChI=1S/C13H17BrN2O4S/c1-20-13(17)9-4-5-12(11(14)7-9)21(18,19)16-8-10-3-2-6-15-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyOJUAWAYNEULIJL-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.27
Rot. Bonds5

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

methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (PubChem CID 119974135) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
PubChem CID119974135
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Namemethyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2)c(Br)c1
InChIInChI=1S/C13H17BrN2O4S/c1-20-13(17)9-4-5-12(11(14)7-9)21(18,19)16-8-10-3-2-6-15-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3
InChIKeyOJUAWAYNEULIJL-UHFFFAOYSA-N
XLogP1.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119974554
4-bromo-2-chloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974161
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
5-bromo-2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974330
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
2-bromo-4-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723543
methyl 4-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)thiophene-2-carboxylate;hydrochloride
CID 119974355
2-methoxy-5-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084395
2-fluoro-5-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 94479302

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (CID 119974135) is methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NCC2CCCN2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The InChIKey is OJUAWAYNEULIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-20-13(17)9-4-5-12(11(14)7-9)21(18,19)16-8-10-3-2-6-15-10/h4-5,7,10,15-16H,2-3,6,8H2,1H3.
What are the key properties of methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate has a molecular weight of 377.26 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 119974135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).