1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione

C24H18FNO5S — CID 69137739

IUPAC1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18FNO5S/c25-18-10-8-17(9-11-18)15-19-12-13-20(31-19)16-23(27)24(28)22-7-4-14-26(22)32(29,30)21-5-2-1-3-6-21/h1-14H,15-16H2
InChIKeyDNXMLIWVNRFYBC-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.04
Rot. Bonds8

About 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione

1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione (PubChem CID 69137739) has the molecular formula C24H18FNO5S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione
PubChem CID69137739
Molecular FormulaC24H18FNO5S
Molecular Weight451.48 g/mol
Exact Mass451.09
IUPAC Name1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione
SMILESO=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18FNO5S/c25-18-10-8-17(9-11-18)15-19-12-13-20(31-19)16-23(27)24(28)22-7-4-14-26(22)32(29,30)21-5-2-1-3-6-21/h1-14H,15-16H2
InChIKeyDNXMLIWVNRFYBC-UHFFFAOYSA-N
XLogP4.04
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,2-oxazol-3-yl)propane-1,2-dione
CID 68555967
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 509499
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
1-(benzenesulfonyl)-N-(3,5-dichlorophenyl)pyrrole-2-carboxamide
CID 70983634
1-(benzenesulfonyl)-2-(trifluoromethyl)pyrrole
CID 23046295
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
methyl 1-(4-chlorophenyl)sulfonylpyrrole-2-carboxylate
CID 2741384

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione (CID 69137739) is 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione is O=C(Cc1ccc(Cc2ccc(F)cc2)o1)C(=O)c1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione?
The InChIKey is DNXMLIWVNRFYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO5S/c25-18-10-8-17(9-11-18)15-19-12-13-20(31-19)16-23(27)24(28)22-7-4-14-26(22)32(29,30)21-5-2-1-3-6-21/h1-14H,15-16H2.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione?
1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione has a molecular weight of 451.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione is sourced from PubChem (CID 69137739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).