2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid

C16H20N2O8S3 — CID 87338093

IUPAC2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid
SMILESNC(CS(=O)(=O)O)(c1ccccc1)S(=O)(=O)C(N)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H20N2O8S3/c17-15(11-27(19,20)21,13-7-3-1-4-8-13)29(25,26)16(18,12-28(22,23)24)14-9-5-2-6-10-14/h1-10H,11-12,17-18H2,(H,19,20,21)(H,22,23,24)
InChIKeyARPDJJSNHARNKL-UHFFFAOYSA-N
MW464.54 g/mol
LogP-0.20
Rot. Bonds8

About 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid

2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid (PubChem CID 87338093) has the molecular formula C16H20N2O8S3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid
PubChem CID87338093
Molecular FormulaC16H20N2O8S3
Molecular Weight464.54 g/mol
Exact Mass464.04
IUPAC Name2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid
SMILESNC(CS(=O)(=O)O)(c1ccccc1)S(=O)(=O)C(N)(CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H20N2O8S3/c17-15(11-27(19,20)21,13-7-3-1-4-8-13)29(25,26)16(18,12-28(22,23)24)14-9-5-2-6-10-14/h1-10H,11-12,17-18H2,(H,19,20,21)(H,22,23,24)
InChIKeyARPDJJSNHARNKL-UHFFFAOYSA-N
XLogP-0.20
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid?
The IUPAC name of 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid (CID 87338093) is 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid.
What is the SMILES notation for 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid?
The canonical SMILES for 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid is NC(CS(=O)(=O)O)(c1ccccc1)S(=O)(=O)C(N)(CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid?
The InChIKey is ARPDJJSNHARNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8S3/c17-15(11-27(19,20)21,13-7-3-1-4-8-13)29(25,26)16(18,12-28(22,23)24)14-9-5-2-6-10-14/h1-10H,11-12,17-18H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid?
2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid has a molecular weight of 464.54 g/mol, XLogP of -0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-amino-1-phenyl-2-sulfoethyl)sulfonyl-2-phenylethanesulfonic acid is sourced from PubChem (CID 87338093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).