6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid

C12H12N2O5S2 — CID 87212310

IUPAC6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(S(=O)(=O)O)cn1
InChIInChI=1S/C12H12N2O5S2/c1-20(15,16)14-12-5-3-2-4-10(12)11-7-6-9(8-13-11)21(17,18)19/h2-8,14H,1H3,(H,17,18,19)
InChIKeyYKRUWJYTGRJLFM-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.37
Rot. Bonds4

About 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid

6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid (PubChem CID 87212310) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid
PubChem CID87212310
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(S(=O)(=O)O)cn1
InChIInChI=1S/C12H12N2O5S2/c1-20(15,16)14-12-5-3-2-4-10(12)11-7-6-9(8-13-11)21(17,18)19/h2-8,14H,1H3,(H,17,18,19)
InChIKeyYKRUWJYTGRJLFM-UHFFFAOYSA-N
XLogP1.37
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid?
The IUPAC name of 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid (CID 87212310) is 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid.
What is the SMILES notation for 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid?
The canonical SMILES for 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid is CS(=O)(=O)Nc1ccccc1-c1ccc(S(=O)(=O)O)cn1.
What is the InChIKey of 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid?
The InChIKey is YKRUWJYTGRJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c1-20(15,16)14-12-5-3-2-4-10(12)11-7-6-9(8-13-11)21(17,18)19/h2-8,14H,1H3,(H,17,18,19).
What are the key properties of 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid?
6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid has a molecular weight of 328.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methanesulfonamido)phenyl]pyridine-3-sulfonic acid is sourced from PubChem (CID 87212310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).