2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide

C17H18BrNO4S2 — CID 35532972

IUPAC2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide
SMILESC=CCS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2Br)c1
InChIInChI=1S/C17H18BrNO4S2/c1-4-9-24(20,21)14-7-6-13(3)16(11-14)19-25(22,23)17-8-5-12(2)10-15(17)18/h4-8,10-11,19H,1,9H2,2-3H3
InChIKeyXUANTCIWMYTHPA-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.83
Rot. Bonds6

About 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide

2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide (PubChem CID 35532972) has the molecular formula C17H18BrNO4S2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide
PubChem CID35532972
Molecular FormulaC17H18BrNO4S2
Molecular Weight444.37 g/mol
Exact Mass442.99
IUPAC Name2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide
SMILESC=CCS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2Br)c1
InChIInChI=1S/C17H18BrNO4S2/c1-4-9-24(20,21)14-7-6-13(3)16(11-14)19-25(22,23)17-8-5-12(2)10-15(17)18/h4-8,10-11,19H,1,9H2,2-3H3
InChIKeyXUANTCIWMYTHPA-UHFFFAOYSA-N
XLogP3.83
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 35508307
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 107593575
2-bromo-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 60732174
2,4-dimethyl-N-(2-methyl-5-methylsulfonylphenyl)benzenesulfonamide
CID 26267558
4-bromo-N-(2,5-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 146095930
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
N-(2-bromo-5-ethylsulfonylphenyl)-4-methylbenzenesulfonamide
CID 169370073
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 107792937
N-(2-bromo-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 82757156
N-(2-bromo-5-methylphenyl)-2,4-dimethylbenzenesulfonamide
CID 82757244
2-bromo-4-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 35507846
2-bromo-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 35506490

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide (CID 35532972) is 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide is C=CCS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide?
The InChIKey is XUANTCIWMYTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S2/c1-4-9-24(20,21)14-7-6-13(3)16(11-14)19-25(22,23)17-8-5-12(2)10-15(17)18/h4-8,10-11,19H,1,9H2,2-3H3.
What are the key properties of 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide?
2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide has a molecular weight of 444.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-(2-methyl-5-prop-2-enylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 35532972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).