3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide

C11H16BrNO4S — CID 5147367

IUPAC3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO4S/c1-8(11(16-2)17-3)13-18(14,15)10-6-4-5-9(12)7-10/h4-8,11,13H,1-3H3
InChIKeyNGTDLQDNVKWUQV-UHFFFAOYSA-N
MW338.22 g/mol
LogP1.73
Rot. Bonds6

About 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide

3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide (PubChem CID 5147367) has the molecular formula C11H16BrNO4S and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
PubChem CID5147367
Molecular FormulaC11H16BrNO4S
Molecular Weight338.22 g/mol
Exact Mass337.00
IUPAC Name3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO4S/c1-8(11(16-2)17-3)13-18(14,15)10-6-4-5-9(12)7-10/h4-8,11,13H,1-3H3
InChIKeyNGTDLQDNVKWUQV-UHFFFAOYSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-bromo-N-(1,1-dimethoxypropan-2-yl)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)-butan-2-yl]benzenesulfonamide
CID 7510199
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide
CID 25039128
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
3-bromo-N-[4-(propan-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 26966432
methyl 3-bromobenzenesulfonate
CID 21222348
4-tert-butyl-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5006401
N-(1,1-dimethoxypropan-2-yl)-4-ethylbenzenesulfonamide
CID 3510544
3-bromo-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 60639559

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide (CID 5147367) is 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide is COC(OC)C(C)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide?
The InChIKey is NGTDLQDNVKWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S/c1-8(11(16-2)17-3)13-18(14,15)10-6-4-5-9(12)7-10/h4-8,11,13H,1-3H3.
What are the key properties of 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide?
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide has a molecular weight of 338.22 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 5147367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).