3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide

C12H16BrNO3S — CID 47406414

IUPAC3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3S/c13-10-4-3-6-12(8-10)18(15,16)14-9-11-5-1-2-7-17-11/h3-4,6,8,11,14H,1-2,5,7,9H2
InChIKeyWRBIFYWFVXGMHM-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.30
Rot. Bonds4

About 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide

3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 47406414) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID47406414
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3S/c13-10-4-3-6-12(8-10)18(15,16)14-9-11-5-1-2-7-17-11/h3-4,6,8,11,14H,1-2,5,7,9H2
InChIKeyWRBIFYWFVXGMHM-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-(oxan-2-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-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406410
4-bromo-2-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406363
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]benzenesulfonamide
CID 114295394
3-bromo-N-[(4-ethylmorpholin-2-yl)methyl]benzenesulfonamide
CID 115630805
3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014501
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
N-[(4-bromothiophen-2-yl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55867907
3-bromo-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7174653
3-(1-hydroxypropyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 60874373
3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46652327

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 47406414) is 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCCO1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is WRBIFYWFVXGMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-10-4-3-6-12(8-10)18(15,16)14-9-11-5-1-2-7-17-11/h3-4,6,8,11,14H,1-2,5,7,9H2.
What are the key properties of 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide?
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47406414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).