5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid

C21H25NO5S — CID 59331501

IUPAC5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]1
InChIInChI=1S/C21H25NO5S/c23-21(24)20-8-7-19(22-20)18(13-14-9-11-27-12-10-14)15-1-3-16(4-2-15)28(25,26)17-5-6-17/h1-4,7-8,14,17-18,22H,5-6,9-13H2,(H,23,24)
InChIKeyVRZDIWAPMAFVIN-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.60
Rot. Bonds7

About 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid

5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 59331501) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
PubChem CID59331501
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]1
InChIInChI=1S/C21H25NO5S/c23-21(24)20-8-7-19(22-20)18(13-14-9-11-27-12-10-14)15-1-3-16(4-2-15)28(25,26)17-5-6-17/h1-4,7-8,14,17-18,22H,5-6,9-13H2,(H,23,24)
InChIKeyVRZDIWAPMAFVIN-UHFFFAOYSA-N
XLogP3.60
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid (CID 59331501) is 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1ccc(C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)[nH]1.
What is the InChIKey of 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is VRZDIWAPMAFVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c23-21(24)20-8-7-19(22-20)18(13-14-9-11-27-12-10-14)15-1-3-16(4-2-15)28(25,26)17-5-6-17/h1-4,7-8,14,17-18,22H,5-6,9-13H2,(H,23,24).
What are the key properties of 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid?
5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 59331501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).