2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid

C13H17BrN2O4S — CID 63164658

IUPAC2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C13H17BrN2O4S/c1-15(2)9-5-6-16(8-9)21(19,20)10-3-4-12(14)11(7-10)13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyAGISFCHVBPVFGK-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.47
Rot. Bonds4

About 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid

2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 63164658) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID63164658
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCN(C)C1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)C1
InChIInChI=1S/C13H17BrN2O4S/c1-15(2)9-5-6-16(8-9)21(19,20)10-3-4-12(14)11(7-10)13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyAGISFCHVBPVFGK-UHFFFAOYSA-N
XLogP1.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid 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

2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749
5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
CID 61402713
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
CID 20505851
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 63515136
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 63174689
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 63164658) is 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid is CN(C)C1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)C1.
What is the InChIKey of 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is AGISFCHVBPVFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-15(2)9-5-6-16(8-9)21(19,20)10-3-4-12(14)11(7-10)13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid?
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 377.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 63164658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).