5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid

C10H14N2O3S — CID 21388733

IUPAC5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid
SMILESNc1ccc(C2CCCN2)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H14N2O3S/c11-7-3-4-8(9-2-1-5-12-9)10(6-7)16(13,14)15/h3-4,6,9,12H,1-2,5,11H2,(H,13,14,15)
InChIKeyNBTUFAJJZABNLY-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.94
Rot. Bonds2

About 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid

5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid (PubChem CID 21388733) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid
PubChem CID21388733
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid
SMILESNc1ccc(C2CCCN2)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H14N2O3S/c11-7-3-4-8(9-2-1-5-12-9)10(6-7)16(13,14)15/h3-4,6,9,12H,1-2,5,11H2,(H,13,14,15)
InChIKeyNBTUFAJJZABNLY-UHFFFAOYSA-N
XLogP0.94
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid?
The IUPAC name of 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid (CID 21388733) is 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid.
What is the SMILES notation for 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid?
The canonical SMILES for 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid is Nc1ccc(C2CCCN2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid?
The InChIKey is NBTUFAJJZABNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c11-7-3-4-8(9-2-1-5-12-9)10(6-7)16(13,14)15/h3-4,6,9,12H,1-2,5,11H2,(H,13,14,15).
What are the key properties of 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid?
5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-pyrrolidin-2-ylbenzenesulfonic acid is sourced from PubChem (CID 21388733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).