4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid

C20H24N2O4S — CID 19599666

IUPAC4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid
SMILESNS(=O)(=O)c1ccc(C(CCc2ccc(N3CCCC3)cc2)C(=O)O)cc1
InChIInChI=1S/C20H24N2O4S/c21-27(25,26)18-10-6-16(7-11-18)19(20(23)24)12-5-15-3-8-17(9-4-15)22-13-1-2-14-22/h3-4,6-11,19H,1-2,5,12-14H2,(H,23,24)(H2,21,25,26)
InChIKeyBAKZGUOYIHGZPH-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.74
Rot. Bonds7

About 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid

4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid (PubChem CID 19599666) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid
PubChem CID19599666
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid
SMILESNS(=O)(=O)c1ccc(C(CCc2ccc(N3CCCC3)cc2)C(=O)O)cc1
InChIInChI=1S/C20H24N2O4S/c21-27(25,26)18-10-6-16(7-11-18)19(20(23)24)12-5-15-3-8-17(9-4-15)22-13-1-2-14-22/h3-4,6-11,19H,1-2,5,12-14H2,(H,23,24)(H2,21,25,26)
InChIKeyBAKZGUOYIHGZPH-UHFFFAOYSA-N
XLogP2.74
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
CID 168515530
2-(4-hydroxyphenyl)-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 83953409
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 40792112
N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 40792110
(2R)-2-(4-phenylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 40715955
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
4-[4-(3-pyridin-4-ylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 166184387
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 119843910
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
CID 53417398
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid?
The IUPAC name of 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid (CID 19599666) is 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid.
What is the SMILES notation for 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid?
The canonical SMILES for 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid is NS(=O)(=O)c1ccc(C(CCc2ccc(N3CCCC3)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid?
The InChIKey is BAKZGUOYIHGZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c21-27(25,26)18-10-6-16(7-11-18)19(20(23)24)12-5-15-3-8-17(9-4-15)22-13-1-2-14-22/h3-4,6-11,19H,1-2,5,12-14H2,(H,23,24)(H2,21,25,26).
What are the key properties of 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid?
4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid is sourced from PubChem (CID 19599666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).