5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid

C21H22N4O5S — CID 68572012

IUPAC5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid
SMILESCCCc1nc(C(=O)O)[nH]c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)nc1
InChIInChI=1S/C21H22N4O5S/c1-3-6-17-18(24-20(23-17)21(27)28)11-14-9-10-16(22-12-14)15-7-4-5-8-19(15)31(29,30)25-13(2)26/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyYDRPZYPHEKHBRO-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.54
Rot. Bonds8

About 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid

5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid (PubChem CID 68572012) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid
PubChem CID68572012
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid
SMILESCCCc1nc(C(=O)O)[nH]c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)nc1
InChIInChI=1S/C21H22N4O5S/c1-3-6-17-18(24-20(23-17)21(27)28)11-14-9-10-16(22-12-14)15-7-4-5-8-19(15)31(29,30)25-13(2)26/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyYDRPZYPHEKHBRO-UHFFFAOYSA-N
XLogP2.54
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[2-[(4-methyl-1-sulfanylpentan-2-yl)carbamoyl]-4-propyl-1H-imidazol-5-yl]methyl]-2-pyridinyl]benzoic acid
CID 44625406
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
4-phenyl-3-[[4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carbonyl]amino]butanoic acid
CID 67390859
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
3-[[4-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylfuran-2-carbonyl]amino]-2-hydroxy-3-phenylpropanoic acid
CID 53311958
(3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 66757641
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
CID 87218862
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
N-(2-hydroxyphenyl)sulfonylacetamide
CID 130032595
N-[(6-phenyl-3-pyridinyl)methyl]acetamide
CID 143102890

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid (CID 68572012) is 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid is CCCc1nc(C(=O)O)[nH]c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)nc1.
What is the InChIKey of 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid?
The InChIKey is YDRPZYPHEKHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-6-17-18(24-20(23-17)21(27)28)11-14-9-10-16(22-12-14)15-7-4-5-8-19(15)31(29,30)25-13(2)26/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid?
5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-(acetylsulfamoyl)phenyl]-3-pyridinyl]methyl]-4-propyl-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 68572012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).