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

C12H13BrN2O5S — CID 43089306

IUPAC4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESNC(=O)C1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O5S/c13-8-4-3-7(12(17)18)6-10(8)21(19,20)15-5-1-2-9(15)11(14)16/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,17,18)
InChIKeyHHEOGYAEZDQPIM-UHFFFAOYSA-N
MW377.22 g/mol
LogP0.79
Rot. Bonds4

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

4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 43089306) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID43089306
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESNC(=O)C1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O5S/c13-8-4-3-7(12(17)18)6-10(8)21(19,20)15-5-1-2-9(15)11(14)16/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,17,18)
InChIKeyHHEOGYAEZDQPIM-UHFFFAOYSA-N
XLogP0.79
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 43089306) is 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid is NC(=O)C1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is HHEOGYAEZDQPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c13-8-4-3-7(12(17)18)6-10(8)21(19,20)15-5-1-2-9(15)11(14)16/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,17,18).
What are the key properties of 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid?
4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 377.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-carbamoylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43089306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).