4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H16BrNO4S — CID 1068478

IUPAC4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C13H16BrNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyDRTSGVATIBBFEV-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.57
Rot. Bonds3

About 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 1068478) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID1068478
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C13H16BrNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyDRTSGVATIBBFEV-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 1068478) is 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is DRTSGVATIBBFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-8-10(13(16)17)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 1068478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).