2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid

C12H17N3O4S — CID 63118246

IUPAC2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid
SMILESNc1ccccc1N(CC(=O)O)S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17N3O4S/c13-10-5-1-2-6-11(10)15(9-12(16)17)20(18,19)14-7-3-4-8-14/h1-2,5-6H,3-4,7-9,13H2,(H,16,17)
InChIKeyUVQXIYUQKXRDTB-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.50
Rot. Bonds5

About 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid

2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid (PubChem CID 63118246) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid
PubChem CID63118246
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid
SMILESNc1ccccc1N(CC(=O)O)S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17N3O4S/c13-10-5-1-2-6-11(10)15(9-12(16)17)20(18,19)14-7-3-4-8-14/h1-2,5-6H,3-4,7-9,13H2,(H,16,17)
InChIKeyUVQXIYUQKXRDTB-UHFFFAOYSA-N
XLogP0.50
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid?
The IUPAC name of 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid (CID 63118246) is 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid?
The canonical SMILES for 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid is Nc1ccccc1N(CC(=O)O)S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid?
The InChIKey is UVQXIYUQKXRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-10-5-1-2-6-11(10)15(9-12(16)17)20(18,19)14-7-3-4-8-14/h1-2,5-6H,3-4,7-9,13H2,(H,16,17).
What are the key properties of 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid?
2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid has a molecular weight of 299.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-N-pyrrolidin-1-ylsulfonylanilino)acetic acid is sourced from PubChem (CID 63118246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).