2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

C24H19F2NO3S — CID 58641408

IUPAC2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C24H19F2NO3S/c25-19-11-12-22(26)21(14-19)18-13-23(17-7-3-1-4-8-17)27(15-18)24(28)16-31(29,30)20-9-5-2-6-10-20/h1-14,23H,15-16H2/t23-/m0/s1
InChIKeyBERODLKOLDDGST-QHCPKHFHSA-N
MW439.48 g/mol
LogP4.41
Rot. Bonds5

About 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 58641408) has the molecular formula C24H19F2NO3S and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID58641408
Molecular FormulaC24H19F2NO3S
Molecular Weight439.48 g/mol
Exact Mass439.11
IUPAC Name2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C24H19F2NO3S/c25-19-11-12-22(26)21(14-19)18-13-23(17-7-3-1-4-8-17)27(15-18)24(28)16-31(29,30)20-9-5-2-6-10-20/h1-14,23H,15-16H2/t23-/m0/s1
InChIKeyBERODLKOLDDGST-QHCPKHFHSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone (CID 58641408) is 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone is O=C(CS(=O)(=O)c1ccccc1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is BERODLKOLDDGST-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F2NO3S/c25-19-11-12-22(26)21(14-19)18-13-23(17-7-3-1-4-8-17)27(15-18)24(28)16-31(29,30)20-9-5-2-6-10-20/h1-14,23H,15-16H2/t23-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone?
2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 439.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 58641408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).