2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid

C17H18N2O4S — CID 142052240

IUPAC2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid
SMILESCOc1cc(-c2cnc3c(c2)C(C)(C)C(C)=N3)ccc1S(=O)(=O)O
InChIInChI=1S/C17H18N2O4S/c1-10-17(2,3)13-7-12(9-18-16(13)19-10)11-5-6-15(24(20,21)22)14(8-11)23-4/h5-9H,1-4H3,(H,20,21,22)
InChIKeyDUZKJYSXVYKPII-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.39
Rot. Bonds3

About 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid

2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid (PubChem CID 142052240) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid
PubChem CID142052240
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid
SMILESCOc1cc(-c2cnc3c(c2)C(C)(C)C(C)=N3)ccc1S(=O)(=O)O
InChIInChI=1S/C17H18N2O4S/c1-10-17(2,3)13-7-12(9-18-16(13)19-10)11-5-6-15(24(20,21)22)14(8-11)23-4/h5-9H,1-4H3,(H,20,21,22)
InChIKeyDUZKJYSXVYKPII-UHFFFAOYSA-N
XLogP3.39
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-methyl-N-(3-methylpyridin-2-yl)-5-(propan-2-yl)benzene-1-sulfonamide
CID 6464127
5-isopropyl-2-methoxy-4-methyl-N-(2-pyridinyl)benzenesulfonamide
CID 16645021
2-methoxy-N,4-dimethyl-5-propan-2-yl-N-pyridin-2-ylbenzenesulfonamide
CID 168275893
2-methoxy-N,4-dimethyl-N-(3-methyl-2-pyridinyl)-5-propan-2-ylbenzenesulfonamide
CID 168285418
2-ethoxy-4-methyl-N-(2-pyridinyl)benzenesulfonamide
CID 15943880
5-(6-amino-3-pyridinyl)-N-cyclopentyl-2-methoxybenzenesulfonamide
CID 122191032
5-tert-butyl-2-ethoxy-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 15944006
2-methoxy-4,5-dimethyl-N-(2-pyridinyl)benzenesulfonamide
CID 16645028
5-(3-methoxyphenyl)-3H-pyrrolo[2,3-b]pyridine
CID 18003303
2-(2-methoxy-4-methylsulfinylphenyl)-3H-pyrrolo[2,3-b]pyridine
CID 58357254
Sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 59035383
5-(3-Methoxyphenyl)-2,3,3-trimethylpyrrolo[2,3-b]pyridine
CID 59109232

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid?
The IUPAC name of 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid (CID 142052240) is 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid.
What is the SMILES notation for 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid?
The canonical SMILES for 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid is COc1cc(-c2cnc3c(c2)C(C)(C)C(C)=N3)ccc1S(=O)(=O)O.
What is the InChIKey of 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid?
The InChIKey is DUZKJYSXVYKPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-17(2,3)13-7-12(9-18-16(13)19-10)11-5-6-15(24(20,21)22)14(8-11)23-4/h5-9H,1-4H3,(H,20,21,22).
What are the key properties of 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid?
2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid has a molecular weight of 346.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)benzenesulfonic acid is sourced from PubChem (CID 142052240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).