(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid

C20H22F2N2O4S — CID 137460824

IUPAC(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)O)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C20H22F2N2O4S/c1-2-29(27,28)23-17-9-10-24(20(25)26)18(17)12-14-6-4-8-16(19(14)22)13-5-3-7-15(21)11-13/h3-8,11,17-18,23H,2,9-10,12H2,1H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyKRNFCCBZGBHSBO-ROUUACIJSA-N
MW424.47 g/mol
LogP3.23
Rot. Bonds6

About (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid

(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 137460824) has the molecular formula C20H22F2N2O4S and a molecular weight of 424.47 g/mol. Its IUPAC name is (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID137460824
Molecular FormulaC20H22F2N2O4S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Name(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)O)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C20H22F2N2O4S/c1-2-29(27,28)23-17-9-10-24(20(25)26)18(17)12-14-6-4-8-16(19(14)22)13-5-3-7-15(21)11-13/h3-8,11,17-18,23H,2,9-10,12H2,1H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyKRNFCCBZGBHSBO-ROUUACIJSA-N
XLogP3.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-((3R,4R)-4-(2''-fluorobiphenyl-4-yl)-1-methylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11610515
N-((3R,4R)-1-methyl-4-(3''-(trifluoromethyl)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11647576
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 59763347
Tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66671924
2-[[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethylcarbamic acid
CID 90717142
4-(4-fluorophenyl)-3-(methanesulfonamido)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 117839973
methyl (2R,3R)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460570
methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460573
Methyl 2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460575
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460648

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid (CID 137460824) is (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid is CCS(=O)(=O)N[C@H]1CCN(C(=O)O)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KRNFCCBZGBHSBO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22F2N2O4S/c1-2-29(27,28)23-17-9-10-24(20(25)26)18(17)12-14-6-4-8-16(19(14)22)13-5-3-7-15(21)11-13/h3-8,11,17-18,23H,2,9-10,12H2,1H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 424.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(ethylsulfonylamino)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).