1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C16H16N2O5S2 — CID 136516882

IUPAC1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cscc1NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H16N2O5S2/c1-10-8-24-9-14(10)17-25(22,23)13-4-2-12(3-5-13)18-7-11(16(20)21)6-15(18)19/h2-5,8-9,11,17H,6-7H2,1H3,(H,20,21)
InChIKeyZODJNIQXJMJDQF-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 136516882) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID136516882
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC Name1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cscc1NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C16H16N2O5S2/c1-10-8-24-9-14(10)17-25(22,23)13-4-2-12(3-5-13)18-7-11(16(20)21)6-15(18)19/h2-5,8-9,11,17H,6-7H2,1H3,(H,20,21)
InChIKeyZODJNIQXJMJDQF-UHFFFAOYSA-N
XLogP2.29
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
1-[4-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 139000493
(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 97256688
5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 55676614
5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 55614638
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
(3S)-1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 100804994
(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323493
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 136516882) is 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cscc1NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZODJNIQXJMJDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-10-8-24-9-14(10)17-25(22,23)13-4-2-12(3-5-13)18-7-11(16(20)21)6-15(18)19/h2-5,8-9,11,17H,6-7H2,1H3,(H,20,21).
What are the key properties of 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136516882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).