2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid

C20H18N2O5S — CID 174417729

IUPAC2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2N(C)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H18N2O5S/c1-22(17-7-4-3-6-16(17)20(23)24)18-8-5-13-21-19(18)28(25,26)15-11-9-14(27-2)10-12-15/h3-13H,1-2H3,(H,23,24)
InChIKeyFBCGFVSIQXOSBH-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.39
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid

2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid (PubChem CID 174417729) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid
PubChem CID174417729
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2N(C)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H18N2O5S/c1-22(17-7-4-3-6-16(17)20(23)24)18-8-5-13-21-19(18)28(25,26)15-11-9-14(27-2)10-12-15/h3-13H,1-2H3,(H,23,24)
InChIKeyFBCGFVSIQXOSBH-UHFFFAOYSA-N
XLogP3.39
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
CID 70063315
4-methoxy-N-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 47137196
N-(2-hydroxyphenyl)-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 108781422
2-(4-methoxyphenyl)sulfonyl-N',N'-dimethylbenzohydrazide
CID 15421721
2-[[4-(2-methoxyethoxy)phenyl]sulfonyl-methylamino]-N-(4-methoxyphenyl)benzamide
CID 30867735
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid
CID 22722084
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
2-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]benzoic acid
CID 43621552
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
2-(2,4-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 53223736
1-(4-methoxyphenyl)-4-[[2-(4-methylphenyl)sulfonyl-3-pyridinyl]methyl]piperazine
CID 71700723

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid (CID 174417729) is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid is COc1ccc(S(=O)(=O)c2ncccc2N(C)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid?
The InChIKey is FBCGFVSIQXOSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-22(17-7-4-3-6-16(17)20(23)24)18-8-5-13-21-19(18)28(25,26)15-11-9-14(27-2)10-12-15/h3-13H,1-2H3,(H,23,24).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid?
2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]-methylamino]benzoic acid is sourced from PubChem (CID 174417729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).