5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid

C12H14N2O5S — CID 168696844

IUPAC5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid
SMILESCc1ccc(N2CC(C(N)=O)CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C12H14N2O5S/c1-7-2-3-9(5-10(7)20(17,18)19)14-6-8(12(13)16)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H2,13,16)(H,17,18,19)
InChIKeyNGOWBDBKAWOZKZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.08
Rot. Bonds3

About 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid

5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid (PubChem CID 168696844) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid
PubChem CID168696844
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid
SMILESCc1ccc(N2CC(C(N)=O)CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C12H14N2O5S/c1-7-2-3-9(5-10(7)20(17,18)19)14-6-8(12(13)16)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H2,13,16)(H,17,18,19)
InChIKeyNGOWBDBKAWOZKZ-UHFFFAOYSA-N
XLogP0.08
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
1-(4-acetamido-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696117
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50874085
(3R)-1-(3-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076150
1-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696566
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
6-(4-carbamoyl-2-oxopyrrolidin-1-yl)naphthalene-2-carboxylic acid
CID 168698344
1-(2-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696654

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid?
The IUPAC name of 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid (CID 168696844) is 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid is Cc1ccc(N2CC(C(N)=O)CC2=O)cc1S(=O)(=O)O.
What is the InChIKey of 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid?
The InChIKey is NGOWBDBKAWOZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-7-2-3-9(5-10(7)20(17,18)19)14-6-8(12(13)16)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H2,13,16)(H,17,18,19).
What are the key properties of 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid?
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid has a molecular weight of 298.32 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid is sourced from PubChem (CID 168696844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).