sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate

C14H13N2NaO4S — CID 23677986

IUPACsodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate
SMILESNc1ccc(S(=O)(=O)c2ccc(NCC(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C14H14N2O4S.Na/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18;/h1-8,16H,9,15H2,(H,17,18);/q;+1/p-1
InChIKeyGPNYXGDUKNYCNI-UHFFFAOYSA-M
MW328.33 g/mol
LogP-2.73
Rot. Bonds5

About sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate

sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate (PubChem CID 23677986) has the molecular formula C14H13N2NaO4S and a molecular weight of 328.33 g/mol. Its IUPAC name is sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate.

Molecular Properties

Compound Namesodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate
PubChem CID23677986
Molecular FormulaC14H13N2NaO4S
Molecular Weight328.33 g/mol
Exact Mass328.05
IUPAC Namesodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate
SMILESNc1ccc(S(=O)(=O)c2ccc(NCC(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C14H14N2O4S.Na/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18;/h1-8,16H,9,15H2,(H,17,18);/q;+1/p-1
InChIKeyGPNYXGDUKNYCNI-UHFFFAOYSA-M
XLogP-2.73
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate?
The IUPAC name of sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate (CID 23677986) is sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate.
What is the SMILES notation for sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate?
The canonical SMILES for sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate is Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate?
The InChIKey is GPNYXGDUKNYCNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N2O4S.Na/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18;/h1-8,16H,9,15H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate?
sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate has a molecular weight of 328.33 g/mol, XLogP of -2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4-aminophenyl)sulfonylanilino]acetate is sourced from PubChem (CID 23677986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).