5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid

C20H24N4O7S2 — CID 55614638

IUPAC5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C20H24N4O7S2/c1-2-9-22-17-8-7-16(32(21,28)29)11-18(17)23-33(30,31)15-5-3-14(4-6-15)24-12-13(20(26)27)10-19(24)25/h3-8,11,13,22-23H,2,9-10,12H2,1H3,(H,26,27)(H2,21,28,29)
InChIKeyOQEXESFLHNTWLL-UHFFFAOYSA-N
MW496.57 g/mol
LogP1.39
Rot. Bonds9

About 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 55614638) has the molecular formula C20H24N4O7S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID55614638
Molecular FormulaC20H24N4O7S2
Molecular Weight496.57 g/mol
Exact Mass496.11
IUPAC Name5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C20H24N4O7S2/c1-2-9-22-17-8-7-16(32(21,28)29)11-18(17)23-33(30,31)15-5-3-14(4-6-15)24-12-13(20(26)27)10-19(24)25/h3-8,11,13,22-23H,2,9-10,12H2,1H3,(H,26,27)(H2,21,28,29)
InChIKeyOQEXESFLHNTWLL-UHFFFAOYSA-N
XLogP1.39
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136516882
(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 55487998
5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 55676614
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
1-(4-butylphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 46585953
(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323493
(3R)-5-oxo-1-(4-propylphenyl)-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 51935594
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935
(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 97256688
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid (CID 55614638) is 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid is CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OQEXESFLHNTWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S2/c1-2-9-22-17-8-7-16(32(21,28)29)11-18(17)23-33(30,31)15-5-3-14(4-6-15)24-12-13(20(26)27)10-19(24)25/h3-8,11,13,22-23H,2,9-10,12H2,1H3,(H,26,27)(H2,21,28,29).
What are the key properties of 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55614638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).