2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid

C17H26N2O5S — CID 139389459

IUPAC2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCCCOc2ccc(S(N)(=O)=O)cc2)CN1C(=O)O
InChIInChI=1S/C17H26N2O5S/c1-17(2)11-13(12-19(17)16(20)21)5-3-4-10-24-14-6-8-15(9-7-14)25(18,22)23/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)(H2,18,22,23)
InChIKeyBENXMMLEUZWRRA-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.66
Rot. Bonds7

About 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid

2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid (PubChem CID 139389459) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid
PubChem CID139389459
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCCCOc2ccc(S(N)(=O)=O)cc2)CN1C(=O)O
InChIInChI=1S/C17H26N2O5S/c1-17(2)11-13(12-19(17)16(20)21)5-3-4-10-24-14-6-8-15(9-7-14)25(18,22)23/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)(H2,18,22,23)
InChIKeyBENXMMLEUZWRRA-UHFFFAOYSA-N
XLogP2.66
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide
CID 158695134
(4S)-2,2-dimethyl-4-[4-[methyl-(5-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylic acid
CID 139416465
(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid
CID 139416595
2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid
CID 139389546
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389191
2,2-dimethyl-4-[3-(4-methyl-3-sulfamoylpyrazol-1-yl)propyl]pyrrolidine-1-carboxylic acid
CID 139389144
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
2,2-dimethyl-4-(3-methylsulfonyloxybutyl)pyrrolidine-1-carboxylic acid
CID 139389179
4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 63264028
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzenesulfonamide
CID 80702716
4-[2-(3-aminopiperidin-1-yl)ethoxy]benzenesulfonamide
CID 61295573

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid (CID 139389459) is 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid is CC1(C)CC(CCCCOc2ccc(S(N)(=O)=O)cc2)CN1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BENXMMLEUZWRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-17(2)11-13(12-19(17)16(20)21)5-3-4-10-24-14-6-8-15(9-7-14)25(18,22)23/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)(H2,18,22,23).
What are the key properties of 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid?
2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-(4-sulfamoylphenoxy)butyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).