2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol

C19H21F3N2O3S — CID 143369454

IUPAC2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol
SMILESCN(CCO)[C@@H]1CCN(S(=O)(=O)c2c(F)cc(-c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C19H21F3N2O3S/c1-23(8-9-25)16-6-7-24(12-16)28(26,27)19-17(21)10-14(11-18(19)22)13-2-4-15(20)5-3-13/h2-5,10-11,16,25H,6-9,12H2,1H3/t16-/m1/s1
InChIKeyXUQVDHJCEZDCQF-MRXNPFEDSA-N
MW414.45 g/mol
LogP2.46
Rot. Bonds6

About 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol

2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol (PubChem CID 143369454) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol
PubChem CID143369454
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol
SMILESCN(CCO)[C@@H]1CCN(S(=O)(=O)c2c(F)cc(-c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C19H21F3N2O3S/c1-23(8-9-25)16-6-7-24(12-16)28(26,27)19-17(21)10-14(11-18(19)22)13-2-4-15(20)5-3-13/h2-5,10-11,16,25H,6-9,12H2,1H3/t16-/m1/s1
InChIKeyXUQVDHJCEZDCQF-MRXNPFEDSA-N
XLogP2.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]amino]ethanol
CID 143369570
1-[4-(4-fluoro-2-phosphanylphenyl)phenyl]sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 143369481
2-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744958
3-bromo-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 80668908
1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine
CID 55029986
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
(3R)-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962604
1-[2-fluoro-4-(2-methylphenyl)phenyl]sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 143369490
[4-[3-(dimethylamino)piperidin-1-yl]sulfonyl-3-fluorophenyl]methanol
CID 79178793
2-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744856
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
3-(4-chlorophenyl)sulfonyl-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidine
CID 90587938

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol?
The IUPAC name of 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol (CID 143369454) is 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol is CN(CCO)[C@@H]1CCN(S(=O)(=O)c2c(F)cc(-c3ccc(F)cc3)cc2F)C1.
What is the InChIKey of 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol?
The InChIKey is XUQVDHJCEZDCQF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-23(8-9-25)16-6-7-24(12-16)28(26,27)19-17(21)10-14(11-18(19)22)13-2-4-15(20)5-3-13/h2-5,10-11,16,25H,6-9,12H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol?
2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol has a molecular weight of 414.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]-methylamino]ethanol is sourced from PubChem (CID 143369454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).