1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

C17H18N2O5S2 — CID 119354635

IUPAC1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1
InChIInChI=1S/C17H18N2O5S2/c20-16(19-7-6-13(11-19)17(21)22)12-3-1-5-15(9-12)26(23,24)18-10-14-4-2-8-25-14/h1-5,8-9,13,18H,6-7,10-11H2,(H,21,22)
InChIKeyKBWZSPSQARDCII-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.77
Rot. Bonds6

About 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354635) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354635
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1
InChIInChI=1S/C17H18N2O5S2/c20-16(19-7-6-13(11-19)17(21)22)12-3-1-5-15(9-12)26(23,24)18-10-14-4-2-8-25-14/h1-5,8-9,13,18H,6-7,10-11H2,(H,21,22)
InChIKeyKBWZSPSQARDCII-UHFFFAOYSA-N
XLogP1.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-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

1-[4-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354937
1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353982
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 119538468
3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 38491610
3-(4-ethoxypiperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60551524
1-[3-(cyclopentylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354621
(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124703583
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60525989
3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60552358
1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355077
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31669952

Frequently Asked Questions

What is the IUPAC name of 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119354635) is 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1.
What is the InChIKey of 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KBWZSPSQARDCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c20-16(19-7-6-13(11-19)17(21)22)12-3-1-5-15(9-12)26(23,24)18-10-14-4-2-8-25-14/h1-5,8-9,13,18H,6-7,10-11H2,(H,21,22).
What are the key properties of 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).