5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid

C15H17N3O4S — CID 20718937

IUPAC5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc[nH]c1C1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H17N3O4S/c19-15(20)14-13(16-10-17-14)12-7-4-8-18(12)23(21,22)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,16,17)(H,19,20)
InChIKeyKHTCPLIOSVHRKK-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.77
Rot. Bonds5

About 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid

5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid (PubChem CID 20718937) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid
PubChem CID20718937
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc[nH]c1C1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H17N3O4S/c19-15(20)14-13(16-10-17-14)12-7-4-8-18(12)23(21,22)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,16,17)(H,19,20)
InChIKeyKHTCPLIOSVHRKK-UHFFFAOYSA-N
XLogP1.77
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
5-(1-benzylsulfonylpyrrolidin-2-yl)-4-methyl-1H-pyrazole
CID 110257003
2-(1-benzylsulfonylpyrrolidin-2-yl)pyrazine
CID 110096230
3-(1-benzylsulfonylpyrrolidin-2-yl)pyridine
CID 42922078
2-[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]pyridine
CID 110871726
3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
CID 87052072
2-[(2S)-1-benzylsulfonylpiperidin-2-yl]-1,3-thiazole
CID 99817986
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
3-(1-benzylsulfonylpyrrolidin-2-yl)-5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazole
CID 110267661
4-(1-benzylsulfonylpyrrolidin-2-yl)-5-(4-fluorophenyl)pyrimidin-2-amine
CID 110253120

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid (CID 20718937) is 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid is O=C(O)c1nc[nH]c1C1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid?
The InChIKey is KHTCPLIOSVHRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-15(20)14-13(16-10-17-14)12-7-4-8-18(12)23(21,22)9-11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,16,17)(H,19,20).
What are the key properties of 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid?
5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 20718937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).