methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate

C15H15NO5S — CID 2728530

IUPACmethyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO5S/c1-21-15(18)8-7-14(17)12-9-10-16(11-12)22(19,20)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3
InChIKeyFGFSRLFCWXRAKM-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.86
Rot. Bonds6

About methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate

methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate (PubChem CID 2728530) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate
PubChem CID2728530
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Namemethyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO5S/c1-21-15(18)8-7-14(17)12-9-10-16(11-12)22(19,20)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3
InChIKeyFGFSRLFCWXRAKM-UHFFFAOYSA-N
XLogP1.86
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate (CID 2728530) is methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate?
The InChIKey is FGFSRLFCWXRAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-21-15(18)8-7-14(17)12-9-10-16(11-12)22(19,20)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate?
methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate has a molecular weight of 321.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 2728530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).