4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid

C14H23NO4S — CID 20583642

IUPAC4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid
SMILESCC(C)C(c1ccc(S(=O)(=O)O)cc1)N(O)C(C)(C)C
InChIInChI=1S/C14H23NO4S/c1-10(2)13(15(16)14(3,4)5)11-6-8-12(9-7-11)20(17,18)19/h6-10,13,16H,1-5H3,(H,17,18,19)
InChIKeyWGAXPGWDPVTLTJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.12
Rot. Bonds4

About 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid

4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid (PubChem CID 20583642) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid
PubChem CID20583642
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid
SMILESCC(C)C(c1ccc(S(=O)(=O)O)cc1)N(O)C(C)(C)C
InChIInChI=1S/C14H23NO4S/c1-10(2)13(15(16)14(3,4)5)11-6-8-12(9-7-11)20(17,18)19/h6-10,13,16H,1-5H3,(H,17,18,19)
InChIKeyWGAXPGWDPVTLTJ-UHFFFAOYSA-N
XLogP3.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic 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 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
The IUPAC name of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid (CID 20583642) is 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid is CC(C)C(c1ccc(S(=O)(=O)O)cc1)N(O)C(C)(C)C.
What is the InChIKey of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
The InChIKey is WGAXPGWDPVTLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(2)13(15(16)14(3,4)5)11-6-8-12(9-7-11)20(17,18)19/h6-10,13,16H,1-5H3,(H,17,18,19).
What are the key properties of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid is sourced from PubChem (CID 20583642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).