5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid

C15H15NO5S — CID 122705238

IUPAC5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO5S/c17-14(7-4-8-15(18)19)12-9-10-16(11-12)22(20,21)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)
InChIKeyABHXNXUNGWZJSG-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.16
Rot. Bonds7

About 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid

5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid (PubChem CID 122705238) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
PubChem CID122705238
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO5S/c17-14(7-4-8-15(18)19)12-9-10-16(11-12)22(20,21)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)
InChIKeyABHXNXUNGWZJSG-UHFFFAOYSA-N
XLogP2.16
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
CID 2764521
1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
CID 13451139
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(3-chlorophenyl)ethanone
CID 66973355
1-[1-(benzenesulfonyl)pyrrol-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 23046512
1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174568376
[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
CID 2800100
1-(1-benzylsulfonylpyrrol-3-yl)octan-1-one
CID 141182090
3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
CID 119191230
1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid
CID 84608718
1-(benzenesulfonyl)pyrrole-3-sulfonamide
CID 17247568
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid (CID 122705238) is 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid?
The InChIKey is ABHXNXUNGWZJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c17-14(7-4-8-15(18)19)12-9-10-16(11-12)22(20,21)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H,18,19).
What are the key properties of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid?
5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 122705238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).