4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

C13H16BrNO4S — CID 114362165

IUPAC4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCC(C)C2)c1Br
InChIInChI=1S/C13H16BrNO4S/c1-8-3-4-15(7-8)20(18,19)11-6-10(13(16)17)5-9(2)12(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyWMWAPKNKDXSDEM-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.49
Rot. Bonds3

About 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 114362165) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID114362165
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCC(C)C2)c1Br
InChIInChI=1S/C13H16BrNO4S/c1-8-3-4-15(7-8)20(18,19)11-6-10(13(16)17)5-9(2)12(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyWMWAPKNKDXSDEM-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
CID 107215687
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357
4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773970
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 81480056
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
4-bromo-3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)sulfamoyl]-5-methylbenzoic acid
CID 166213021
N,N,3,4-tetramethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 51218909

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 114362165) is 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCC(C)C2)c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is WMWAPKNKDXSDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-3-4-15(7-8)20(18,19)11-6-10(13(16)17)5-9(2)12(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 114362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).