4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid

C12H14BrNO4S — CID 54882639

IUPAC4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO4S/c1-8-3-2-6-14(8)19(17,18)11-7-9(12(15)16)4-5-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyWIDYLHJZALHWAY-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.32
Rot. Bonds3

About 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid

4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 54882639) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID54882639
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO4S/c1-8-3-2-6-14(8)19(17,18)11-7-9(12(15)16)4-5-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyWIDYLHJZALHWAY-UHFFFAOYSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 54898052
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4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
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CID 5025166
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606842
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 62936223
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 43105856
4-bromo-3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 55133099
4-bromo-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 94895660
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 54882639) is 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is WIDYLHJZALHWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-3-2-6-14(8)19(17,18)11-7-9(12(15)16)4-5-10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 348.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 54882639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).