2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate

C19H18ClFNO2S- — CID 174472257

IUPAC2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate
SMILESCC(C)(N1CC(c2cc(Cl)ccc2F)=CC1c1ccccc1)S(=O)[O-]
InChIInChI=1S/C19H19ClFNO2S/c1-19(2,25(23)24)22-12-14(16-11-15(20)8-9-17(16)21)10-18(22)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,23,24)/p-1
InChIKeyHIXWBARFFILVHS-UHFFFAOYSA-M
MW378.88 g/mol
LogP4.53
Rot. Bonds4

About 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate

2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate (PubChem CID 174472257) has the molecular formula C19H18ClFNO2S- and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate.

Molecular Properties

Compound Name2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate
PubChem CID174472257
Molecular FormulaC19H18ClFNO2S-
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate
SMILESCC(C)(N1CC(c2cc(Cl)ccc2F)=CC1c1ccccc1)S(=O)[O-]
InChIInChI=1S/C19H19ClFNO2S/c1-19(2,25(23)24)22-12-14(16-11-15(20)8-9-17(16)21)10-18(22)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,23,24)/p-1
InChIKeyHIXWBARFFILVHS-UHFFFAOYSA-M
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
CID 58641438
(2S)-4-(2,5-difluorophenyl)-1-(2-ethylsulfonylethyl)-2-phenyl-2,5-dihydropyrrole
CID 58641378
(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
4-(5-bromo-2-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 10318130
[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate
CID 147177369
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]butanamide
CID 142842983
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
4-(2-chloro-5-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 59656617
1-[4-(2,5-difluorophenyl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 10403280
4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde
CID 142843022

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate?
The IUPAC name of 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate (CID 174472257) is 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate.
What is the SMILES notation for 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate?
The canonical SMILES for 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate is CC(C)(N1CC(c2cc(Cl)ccc2F)=CC1c1ccccc1)S(=O)[O-].
What is the InChIKey of 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate?
The InChIKey is HIXWBARFFILVHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19ClFNO2S/c1-19(2,25(23)24)22-12-14(16-11-15(20)8-9-17(16)21)10-18(22)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate?
2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate has a molecular weight of 378.88 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate is sourced from PubChem (CID 174472257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).