3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol

C19H17F2NO3S — CID 142842930

IUPAC3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol
SMILESCS(=O)(=O)/C=C/N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIInChI=1S/C19H17F2NO3S/c1-26(24,25)8-7-22-12-14(17-11-15(20)5-6-18(17)21)10-19(22)13-3-2-4-16(23)9-13/h2-11,19,23H,12H2,1H3/b8-7+/t19-/m0/s1
InChIKeyGXGYDZYMQIZJJJ-UCFODXPJSA-N
MW377.41 g/mol
LogP3.63
Rot. Bonds4

About 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol

3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol (PubChem CID 142842930) has the molecular formula C19H17F2NO3S and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol.

Molecular Properties

Compound Name3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol
PubChem CID142842930
Molecular FormulaC19H17F2NO3S
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Name3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol
SMILESCS(=O)(=O)/C=C/N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIInChI=1S/C19H17F2NO3S/c1-26(24,25)8-7-22-12-14(17-11-15(20)5-6-18(17)21)10-19(22)13-3-2-4-16(23)9-13/h2-11,19,23H,12H2,1H3/b8-7+/t19-/m0/s1
InChIKeyGXGYDZYMQIZJJJ-UCFODXPJSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,5-difluorophenyl)-1-methyl-2,5-dihydropyrrol-2-yl]phenol
CID 142843142
[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
CID 68898905
(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]ethane-1,2-diol
CID 68897179
4-(2,5-difluorophenyl)-1-methyl-2-(3-methylphenyl)-2,5-dihydropyrrole
CID 142843060
(2S)-4-(2,5-difluorophenyl)-1-(2-ethylsulfonylethyl)-2-phenyl-2,5-dihydropyrrole
CID 58641378
3-[4-(2,5-difluorophenyl)-1-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-2,5-dihydropyrrol-2-yl]phenol
CID 142843052
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641352
4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-[2-(1H-1,2,4-triazol-2-ium-2-yl)ethyl]-2,5-dihydropyrrole-1-carboxamide
CID 58641187
2-[1-[[4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrole-1-carbonyl]-methylamino]ethyl]-4-methylpiperazine-1-carboxylic acid
CID 68896595
4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbaldehyde;2-phenylpyrrolidine
CID 142843015
2-(3-aminophenyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2,5-dihydropyrrole-1-carboxamide
CID 10088803
(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
CID 59656623

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol?
The IUPAC name of 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol (CID 142842930) is 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol.
What is the SMILES notation for 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol?
The canonical SMILES for 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol is CS(=O)(=O)/C=C/N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1.
What is the InChIKey of 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol?
The InChIKey is GXGYDZYMQIZJJJ-UCFODXPJSA-N. The full InChI is InChI=1S/C19H17F2NO3S/c1-26(24,25)8-7-22-12-14(17-11-15(20)5-6-18(17)21)10-19(22)13-3-2-4-16(23)9-13/h2-11,19,23H,12H2,1H3/b8-7+/t19-/m0/s1.
What are the key properties of 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol?
3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol has a molecular weight of 377.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(2,5-difluorophenyl)-1-[(E)-2-methylsulfonylethenyl]-2,5-dihydropyrrol-2-yl]phenol is sourced from PubChem (CID 142842930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).