2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid

C11H12BrNO4S — CID 796412

IUPAC2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C11H12BrNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyGUWGMOCPBKTNIV-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.93
Rot. Bonds3

About 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid

2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 796412) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID796412
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C11H12BrNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyGUWGMOCPBKTNIV-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 802146
5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
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1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
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2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
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2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
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N-(2-anilino-2-oxoethyl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid (CID 796412) is 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is GUWGMOCPBKTNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid?
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 334.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 796412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).