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

C12H16BrNO2S — CID 103526936

IUPAC2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-9(2)6-7-14-17(15,16)12-5-4-10(3)8-11(12)13/h4-6,8,14H,7H2,1-3H3
InChIKeySXDSXZPZRLJUPG-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.00
Rot. Bonds4

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

2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 103526936) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID103526936
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-9(2)6-7-14-17(15,16)12-5-4-10(3)8-11(12)13/h4-6,8,14H,7H2,1-3H3
InChIKeySXDSXZPZRLJUPG-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768
5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106180759
3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106546881
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 75431366
2-hydroxy-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106191097
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 103526936) is 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCNS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is SXDSXZPZRLJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-9(2)6-7-14-17(15,16)12-5-4-10(3)8-11(12)13/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 318.24 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 103526936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).