2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione

C29H20F2N2O4S — CID 91189326

IUPAC2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1cc(F)cc(F)c1)c1nc2ccc(S(=O)(=O)Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C29H20F2N2O4S/c30-21-13-20(14-22(31)15-21)28(35)26(27(34)19-9-5-2-6-10-19)29-32-24-12-11-23(16-25(24)33-29)38(36,37)17-18-7-3-1-4-8-18/h1-16,26H,17H2,(H,32,33)
InChIKeyFHCKHGJKGVFTBR-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.66
Rot. Bonds8

About 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione

2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione (PubChem CID 91189326) has the molecular formula C29H20F2N2O4S and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione
PubChem CID91189326
Molecular FormulaC29H20F2N2O4S
Molecular Weight530.55 g/mol
Exact Mass530.11
IUPAC Name2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1cc(F)cc(F)c1)c1nc2ccc(S(=O)(=O)Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C29H20F2N2O4S/c30-21-13-20(14-22(31)15-21)28(35)26(27(34)19-9-5-2-6-10-19)29-32-24-12-11-23(16-25(24)33-29)38(36,37)17-18-7-3-1-4-8-18/h1-16,26H,17H2,(H,32,33)
InChIKeyFHCKHGJKGVFTBR-UHFFFAOYSA-N
XLogP5.66
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
CID 91326259
2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
CID 90853158
1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
CID 90711510
5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride
CID 91284993
2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
CID 91220126
N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
CID 91574005
3-(benzenesulfonylmethyl)-N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)ethyl]benzamide
CID 100613262
2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole
CID 13403147
6-[(4-fluorophenyl)sulfonylmethyl]quinoline
CID 64717108
2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
CID 90827603
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
CID 90998942

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione (CID 91189326) is 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1cc(F)cc(F)c1)c1nc2ccc(S(=O)(=O)Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione?
The InChIKey is FHCKHGJKGVFTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N2O4S/c30-21-13-20(14-22(31)15-21)28(35)26(27(34)19-9-5-2-6-10-19)29-32-24-12-11-23(16-25(24)33-29)38(36,37)17-18-7-3-1-4-8-18/h1-16,26H,17H2,(H,32,33).
What are the key properties of 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione?
2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione has a molecular weight of 530.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 91189326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).