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

C12H17BrN2O3S — CID 115329018

IUPAC3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCOC2)ccc1Br
InChIInChI=1S/C12H17BrN2O3S/c13-11-4-3-10(6-12(11)14)19(16,17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8,14H2
InChIKeyMTWSRKWHYMEDOX-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.74
Rot. Bonds4

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

3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 115329018) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID115329018
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCOC2)ccc1Br
InChIInChI=1S/C12H17BrN2O3S/c13-11-4-3-10(6-12(11)14)19(16,17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8,14H2
InChIKeyMTWSRKWHYMEDOX-UHFFFAOYSA-N
XLogP1.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 61126988
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 115328868
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 115329563
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 47072817
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63239224
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 54905708
4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 115329018) is 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCCOC2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is MTWSRKWHYMEDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c13-11-4-3-10(6-12(11)14)19(16,17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8,14H2.
What are the key properties of 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide?
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 349.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115329018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).