4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid

C21H18N2O4S — CID 122146145

IUPAC4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(Nc1cccc(CS(=O)Cc2ccccc2)c1)c1ccnc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c24-20(17-9-10-22-19(12-17)21(25)26)23-18-8-4-7-16(11-18)14-28(27)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,24)(H,25,26)
InChIKeyRPCKDPJUXQICET-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.48
Rot. Bonds7

About 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid

4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 122146145) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID122146145
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(Nc1cccc(CS(=O)Cc2ccccc2)c1)c1ccnc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c24-20(17-9-10-22-19(12-17)21(25)26)23-18-8-4-7-16(11-18)14-28(27)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,24)(H,25,26)
InChIKeyRPCKDPJUXQICET-UHFFFAOYSA-N
XLogP3.48
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 86961400
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
2-N-(3-acetylphenyl)-4-N-phenylpyridine-2,4-dicarboxamide
CID 109090859
4-(pyridine-4-carbonylamino)pyridine-2-carboxylic acid
CID 63651530
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
2-N-benzyl-4-N-(3-fluorophenyl)-2-N-methylpyridine-2,4-dicarboxamide
CID 109086315
4-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119180627
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628832
4-[(3-fluoro-4-methylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730089
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078
2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056207
4-N-(3-acetamidophenyl)-2-N,2-N-diethylpyridine-2,4-dicarboxamide
CID 109088967

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid (CID 122146145) is 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid is O=C(Nc1cccc(CS(=O)Cc2ccccc2)c1)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is RPCKDPJUXQICET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-20(17-9-10-22-19(12-17)21(25)26)23-18-8-4-7-16(11-18)14-28(27)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,24)(H,25,26).
What are the key properties of 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122146145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).