1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

C19H20N2O5S — CID 119353982

IUPAC1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C19H20N2O5S/c22-18(21-10-9-16(13-21)19(23)24)15-7-4-8-17(11-15)27(25,26)20-12-14-5-2-1-3-6-14/h1-8,11,16,20H,9-10,12-13H2,(H,23,24)
InChIKeyJTPXSOHGDGBOMZ-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.71
Rot. Bonds6

About 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353982) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119353982
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C19H20N2O5S/c22-18(21-10-9-16(13-21)19(23)24)15-7-4-8-17(11-15)27(25,26)20-12-14-5-2-1-3-6-14/h1-8,11,16,20H,9-10,12-13H2,(H,23,24)
InChIKeyJTPXSOHGDGBOMZ-UHFFFAOYSA-N
XLogP1.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635
1-[3-(cyclopentylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354621
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
1-[4-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354937
N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119650431
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
3-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 109064852
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119353982) is 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1.
What is the InChIKey of 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JTPXSOHGDGBOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(21-10-9-16(13-21)19(23)24)15-7-4-8-17(11-15)27(25,26)20-12-14-5-2-1-3-6-14/h1-8,11,16,20H,9-10,12-13H2,(H,23,24).
What are the key properties of 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).