3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide

C11H13BrClNO2S — CID 106546881

IUPAC3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2S/c1-8(2)5-6-14-17(15,16)9-3-4-11(13)10(12)7-9/h3-5,7,14H,6H2,1-2H3
InChIKeyZRMPMDLXSGEUIR-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.35
Rot. Bonds4

About 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide

3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 106546881) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID106546881
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2S/c1-8(2)5-6-14-17(15,16)9-3-4-11(13)10(12)7-9/h3-5,7,14H,6H2,1-2H3
InChIKeyZRMPMDLXSGEUIR-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-chloro-N-(3-methylbut-2-enyl)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-4-chloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 106546806
3-bromo-4-chloro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 106546244
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
3-[(3-bromo-4-chlorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 106545570
2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N,N-diethylacetamide
CID 106545765
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180583
3-bromo-4-chloro-N-[(2-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 106546349
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 106546881) is 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCNS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is ZRMPMDLXSGEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c1-8(2)5-6-14-17(15,16)9-3-4-11(13)10(12)7-9/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide?
3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 338.65 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 106546881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).