2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid

C17H23N3O11S2 — CID 11684883

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid (PubChem CID 11684883) has the molecular formula C17H23N3O11S2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
• PubChem CID: 11684883
• Molecular Formula: C17H23N3O11S2
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.08
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
• SMILES: CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O.NC(CO)(CO)CO
• InChI: InChI=1S/C13H12N2O8S2.C4H11NO3/c1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;5-4(1-6,2-7)3-8/h2-9H,1H3,(H,20,21,22);6-8H,1-3,5H2
• InChIKey: ROLKHQVIHAHTCM-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 230.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid (CID 11684883) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid is CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?

The InChIKey is ROLKHQVIHAHTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O8S2.C4H11NO3/c1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;5-4(1-6,2-7)3-8/h2-9H,1H3,(H,20,21,22);6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid has a molecular weight of 509.52 g/mol, XLogP of -0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid is sourced from PubChem (CID 11684883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).