2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid

C10H11ClN2O4S — CID 168689165

IUPAC2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1cc(N2CC(Cl)CC2=O)ccc1S(=O)(=O)O
InChIInChI=1S/C10H11ClN2O4S/c11-6-3-10(14)13(5-6)7-1-2-9(8(12)4-7)18(15,16)17/h1-2,4,6H,3,5,12H2,(H,15,16,17)
InChIKeyGOSMCSZHCISEQY-UHFFFAOYSA-N
MW290.73 g/mol
LogP0.86
Rot. Bonds2

About 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid

2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid (PubChem CID 168689165) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
PubChem CID168689165
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Name2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
SMILESNc1cc(N2CC(Cl)CC2=O)ccc1S(=O)(=O)O
InChIInChI=1S/C10H11ClN2O4S/c11-6-3-10(14)13(5-6)7-1-2-9(8(12)4-7)18(15,16)17/h1-2,4,6H,3,5,12H2,(H,15,16,17)
InChIKeyGOSMCSZHCISEQY-UHFFFAOYSA-N
XLogP0.86
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzenesulfonic acid
CID 168696844
4-chloro-1-(4-sulfanylphenyl)pyrrolidin-2-one
CID 168689243
4-chloro-1-(4-iodophenyl)pyrrolidin-2-one
CID 168689225
3-(4-chloro-2-oxopyrrolidin-1-yl)-4-hydroxybenzenesulfonic acid
CID 168689088
1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one
CID 168689724
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The IUPAC name of 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid (CID 168689165) is 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid is Nc1cc(N2CC(Cl)CC2=O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
The InChIKey is GOSMCSZHCISEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c11-6-3-10(14)13(5-6)7-1-2-9(8(12)4-7)18(15,16)17/h1-2,4,6H,3,5,12H2,(H,15,16,17).
What are the key properties of 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid?
2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid has a molecular weight of 290.73 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 168689165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).