4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid

C14H13NO5S — CID 2764521

IUPAC4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
InChIKeyVNZRUVRYEKLZAR-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.77
Rot. Bonds6

About 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid

4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid (PubChem CID 2764521) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
PubChem CID2764521
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18)
InChIKeyVNZRUVRYEKLZAR-UHFFFAOYSA-N
XLogP1.77
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid (CID 2764521) is 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid?
The InChIKey is VNZRUVRYEKLZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c16-13(6-7-14(17)18)11-8-9-15(10-11)21(19,20)12-4-2-1-3-5-12/h1-5,8-10H,6-7H2,(H,17,18).
What are the key properties of 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid?
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2764521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).