3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C11H13BrClNO2S — CID 106546707

IUPAC3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2S/c1-8(2)7-14(3)17(15,16)9-4-5-11(13)10(12)6-9/h4-6H,1,7H2,2-3H3
InChIKeyJBCGMRPEESJSEN-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.30
Rot. Bonds4

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

3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 106546707) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID106546707
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2S/c1-8(2)7-14(3)17(15,16)9-4-5-11(13)10(12)6-9/h4-6H,1,7H2,2-3H3
InChIKeyJBCGMRPEESJSEN-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-chloro-N-methyl-N-(2-methylprop-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

1-(3-Bromo-4-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 106545197
3-bromo-4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545481
3-bromo-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545538
3-bromo-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 106545712
3-bromo-4-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545729
3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
CID 106545969
1-(3-Bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 106546366
1-(3-bromo-4-chlorophenyl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 106546609
3-bromo-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106610757
3-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106611839
3-bromo-4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106611841
3-bromo-4-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106611852

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 106546707) is 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is JBCGMRPEESJSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c1-8(2)7-14(3)17(15,16)9-4-5-11(13)10(12)6-9/h4-6H,1,7H2,2-3H3.
What are the key properties of 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 338.65 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 106546707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).