[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C19H16F3NO3S — CID 102227962

IUPAC[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CC=CC2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H16F3NO3S/c1-13-4-10-16(11-5-13)27(25,26)23-12-2-3-17(23)18(24)14-6-8-15(9-7-14)19(20,21)22/h2-11,17H,12H2,1H3
InChIKeyZFZGAEGHKBUJEH-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.83
Rot. Bonds4

About [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 102227962) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID102227962
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CC=CC2C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H16F3NO3S/c1-13-4-10-16(11-5-13)27(25,26)23-12-2-3-17(23)18(24)14-6-8-15(9-7-14)19(20,21)22/h2-11,17H,12H2,1H3
InChIKeyZFZGAEGHKBUJEH-UHFFFAOYSA-N
XLogP3.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66832445
(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one
CID 158512249
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
1-(4-cyclopropylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylic acid
CID 166258709
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 102227962) is [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1ccc(S(=O)(=O)N2CC=CC2C(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZFZGAEGHKBUJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-13-4-10-16(11-5-13)27(25,26)23-12-2-3-17(23)18(24)14-6-8-15(9-7-14)19(20,21)22/h2-11,17H,12H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 395.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102227962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).