[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone

C20H20FNO3S — CID 172801696

IUPAC[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2C=C(C(=O)c3ccc(F)cc3)C(C)(C)C2)cc1
InChIInChI=1S/C20H20FNO3S/c1-14-4-10-17(11-5-14)26(24,25)22-12-18(20(2,3)13-22)19(23)15-6-8-16(21)9-7-15/h4-12H,13H2,1-3H3
InChIKeyQYKRONLFLPJQKJ-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.93
Rot. Bonds4

About [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone

[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 172801696) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone
PubChem CID172801696
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2C=C(C(=O)c3ccc(F)cc3)C(C)(C)C2)cc1
InChIInChI=1S/C20H20FNO3S/c1-14-4-10-17(11-5-14)26(24,25)22-12-18(20(2,3)13-22)19(23)15-6-8-16(21)9-7-15/h4-12H,13H2,1-3H3
InChIKeyQYKRONLFLPJQKJ-UHFFFAOYSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone (CID 172801696) is [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone is Cc1ccc(S(=O)(=O)N2C=C(C(=O)c3ccc(F)cc3)C(C)(C)C2)cc1.
What is the InChIKey of [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is QYKRONLFLPJQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c1-14-4-10-17(11-5-14)26(24,25)22-12-18(20(2,3)13-22)19(23)15-6-8-16(21)9-7-15/h4-12H,13H2,1-3H3.
What are the key properties of [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone?
[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 373.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 172801696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).