3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide

C12H18N2O4S — CID 61126988

IUPAC3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCOC2)ccc1O
InChIInChI=1S/C12H18N2O4S/c13-11-6-10(3-4-12(11)15)19(16,17)14-7-9-2-1-5-18-8-9/h3-4,6,9,14-15H,1-2,5,7-8,13H2
InChIKeyMXBUPNKOZWYBSU-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.68
Rot. Bonds4

About 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide

3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 61126988) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID61126988
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCOC2)ccc1O
InChIInChI=1S/C12H18N2O4S/c13-11-6-10(3-4-12(11)15)19(16,17)14-7-9-2-1-5-18-8-9/h3-4,6,9,14-15H,1-2,5,7-8,13H2
InChIKeyMXBUPNKOZWYBSU-UHFFFAOYSA-N
XLogP0.68
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
3-amino-4-hydroxy-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 107411156
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 47072817
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63239224
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 54905708
6-amino-5-chloro-N-(oxan-3-ylmethyl)pyridine-3-sulfonamide
CID 64601682
2-amino-N-(oxolan-3-ylmethyl)pyridine-4-sulfonamide
CID 55119398
5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 62159364

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 61126988) is 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCCOC2)ccc1O.
What is the InChIKey of 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is MXBUPNKOZWYBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-11-6-10(3-4-12(11)15)19(16,17)14-7-9-2-1-5-18-8-9/h3-4,6,9,14-15H,1-2,5,7-8,13H2.
What are the key properties of 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide?
3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61126988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).