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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).