3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid

C20H15N3O4S — CID 56875045

IUPAC3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cc1
InChIInChI=1S/C20H15N3O4S/c1-28(26,27)15-7-5-12(6-8-15)16-10-18(23-19(22)17(16)11-21)13-3-2-4-14(9-13)20(24)25/h2-10H,1H3,(H2,22,23)(H,24,25)
InChIKeyJUPJXJIWIHXNAP-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.97
Rot. Bonds4

About 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid

3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid (PubChem CID 56875045) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid
PubChem CID56875045
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cc1
InChIInChI=1S/C20H15N3O4S/c1-28(26,27)15-7-5-12(6-8-15)16-10-18(23-19(22)17(16)11-21)13-3-2-4-14(9-13)20(24)25/h2-10H,1H3,(H2,22,23)(H,24,25)
InChIKeyJUPJXJIWIHXNAP-UHFFFAOYSA-N
XLogP2.97
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)-2-pyridinyl]benzoic acid
CID 56866692
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002
N-[4-(2-amino-3-cyano-6-phenyl-4-pyridinyl)phenyl]acetamide
CID 3351971
N-[4-(6-amino-5-cyano-4-phenyl-2-pyridinyl)phenyl]acetamide
CID 856313
2-amino-6-(3-fluorophenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5118241
N-[4-[6-amino-4-(3-aminophenyl)-5-cyano-2-pyridinyl]phenyl]-3-[3-[[4-[6-amino-4-(3-aminophenyl)-5-cyano-2-pyridinyl]phenyl]sulfamoyl]benzoyl]benzenesulfonamide
CID 10819582
2-amino-6-(3-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119909
2-amino-4-[4-(dimethylamino)phenyl]-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659292
methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
benzene-1,3-dicarboxylic acid;4-(4-cyanophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazole-5-carboxamide
CID 174285445
2-amino-4-(3-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231001

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid (CID 56875045) is 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid is CS(=O)(=O)c1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cc1.
What is the InChIKey of 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid?
The InChIKey is JUPJXJIWIHXNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-28(26,27)15-7-5-12(6-8-15)16-10-18(23-19(22)17(16)11-21)13-3-2-4-14(9-13)20(24)25/h2-10H,1H3,(H2,22,23)(H,24,25).
What are the key properties of 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid?
3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-cyano-4-(4-methylsulfonylphenyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 56875045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).