6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid

C14H13NO5S — CID 106903815

IUPAC6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Cc2cccc(C(=O)O)n2)c1
InChIInChI=1S/C14H13NO5S/c1-20-11-5-3-6-12(8-11)21(18,19)9-10-4-2-7-13(15-10)14(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyZZQNNLRPUUUTPP-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.76
Rot. Bonds5

About 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid

6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903815) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid
PubChem CID106903815
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Cc2cccc(C(=O)O)n2)c1
InChIInChI=1S/C14H13NO5S/c1-20-11-5-3-6-12(8-11)21(18,19)9-10-4-2-7-13(15-10)14(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyZZQNNLRPUUUTPP-UHFFFAOYSA-N
XLogP1.76
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[(3-methoxyphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211537
4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664542
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
2-[[(3-methoxyphenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81264880
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
6-(phenoxymethyl)pyridine-2-carboxylic acid
CID 54566453
1-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]ethanone
CID 143311241
6-[(2,4-dimethoxyanilino)methyl]pyridine-2-carboxylic acid
CID 106904347
6-[[1-(3-methoxyphenyl)ethyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 91762891
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903462

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid (CID 106903815) is 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid is COc1cccc(S(=O)(=O)Cc2cccc(C(=O)O)n2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid?
The InChIKey is ZZQNNLRPUUUTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-20-11-5-3-6-12(8-11)21(18,19)9-10-4-2-7-13(15-10)14(16)17/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid?
6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).