[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid

C11H15N3O6S — CID 166521477

IUPAC[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
SMILESO=[N+]([O-])c1cc(NS(=O)(=O)O)ccc1NCC1CCOC1
InChIInChI=1S/C11H15N3O6S/c15-14(16)11-5-9(13-21(17,18)19)1-2-10(11)12-6-8-3-4-20-7-8/h1-2,5,8,12-13H,3-4,6-7H2,(H,17,18,19)
InChIKeyKBXGKOKWBKJBEY-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.26
Rot. Bonds6

About [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid

[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid (PubChem CID 166521477) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid.

Molecular Properties

Compound Name[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
PubChem CID166521477
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
SMILESO=[N+]([O-])c1cc(NS(=O)(=O)O)ccc1NCC1CCOC1
InChIInChI=1S/C11H15N3O6S/c15-14(16)11-5-9(13-21(17,18)19)1-2-10(11)12-6-8-3-4-20-7-8/h1-2,5,8,12-13H,3-4,6-7H2,(H,17,18,19)
InChIKeyKBXGKOKWBKJBEY-UHFFFAOYSA-N
XLogP1.26
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic 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 [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid?
The IUPAC name of [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid (CID 166521477) is [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid.
What is the SMILES notation for [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid?
The canonical SMILES for [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid is O=[N+]([O-])c1cc(NS(=O)(=O)O)ccc1NCC1CCOC1.
What is the InChIKey of [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid?
The InChIKey is KBXGKOKWBKJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c15-14(16)11-5-9(13-21(17,18)19)1-2-10(11)12-6-8-3-4-20-7-8/h1-2,5,8,12-13H,3-4,6-7H2,(H,17,18,19).
What are the key properties of [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid?
[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid has a molecular weight of 317.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid is sourced from PubChem (CID 166521477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).