2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid

C23H30N2O4S — CID 175489051

IUPAC2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccccc1-c1ccccc1CC1NCCC1NS(=O)(=O)CC
InChIInChI=1S/C23H30N2O4S/c1-3-17(23(26)27)19-11-7-8-12-20(19)18-10-6-5-9-16(18)15-22-21(13-14-24-22)25-30(28,29)4-2/h5-12,17,21-22,24-25H,3-4,13-15H2,1-2H3,(H,26,27)
InChIKeyFPRAFNJWKHUDPI-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.14
Rot. Bonds9

About 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid

2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid (PubChem CID 175489051) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid
PubChem CID175489051
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccccc1-c1ccccc1CC1NCCC1NS(=O)(=O)CC
InChIInChI=1S/C23H30N2O4S/c1-3-17(23(26)27)19-11-7-8-12-20(19)18-10-6-5-9-16(18)15-22-21(13-14-24-22)25-30(28,29)4-2/h5-12,17,21-22,24-25H,3-4,13-15H2,1-2H3,(H,26,27)
InChIKeyFPRAFNJWKHUDPI-UHFFFAOYSA-N
XLogP3.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
CID 165393569
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
2-(2-hydrazinylphenyl)butanoic acid
CID 69250626
2-[2-(dichloroamino)phenyl]butanoic acid
CID 87554426
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058
N-(2-methylpiperidin-4-yl)-2-phenylbutanamide;hydrochloride
CID 120598998
2-[2-(cyclopropylsulfamoyl)phenyl]pentanoic acid
CID 104571930
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one
CID 43603910
2-phenyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]butanamide
CID 104971899
2-phenyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]butanamide
CID 104955284

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid?
The IUPAC name of 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid (CID 175489051) is 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccccc1-c1ccccc1CC1NCCC1NS(=O)(=O)CC.
What is the InChIKey of 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid?
The InChIKey is FPRAFNJWKHUDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-17(23(26)27)19-11-7-8-12-20(19)18-10-6-5-9-16(18)15-22-21(13-14-24-22)25-30(28,29)4-2/h5-12,17,21-22,24-25H,3-4,13-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid?
2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid has a molecular weight of 430.57 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[3-(ethylsulfonylamino)pyrrolidin-2-yl]methyl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 175489051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).