N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide

C15H12BrNO2S — CID 166070307

IUPACN-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
SMILESC#CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12BrNO2S/c1-3-17(14-8-6-13(16)7-9-14)20(18,19)15-10-4-12(2)5-11-15/h1,4-11H,2H3
InChIKeyUUEVCFCYQUTIFT-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.54
Rot. Bonds3

About N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide

N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide (PubChem CID 166070307) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
PubChem CID166070307
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC NameN-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
SMILESC#CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H12BrNO2S/c1-3-17(14-8-6-13(16)7-9-14)20(18,19)15-10-4-12(2)5-11-15/h1,4-11H,2H3
InChIKeyUUEVCFCYQUTIFT-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-ethynyl-N-(4-methylphenyl)methanesulfonamide
CID 167716685
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
CID 102125614
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N-(4-bromophenyl)-N-(2-fluoropropyl)-4-methylbenzenesulfonamide
CID 154714916
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
CID 155982133
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide (CID 166070307) is N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide is C#CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide?
The InChIKey is UUEVCFCYQUTIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-3-17(14-8-6-13(16)7-9-14)20(18,19)15-10-4-12(2)5-11-15/h1,4-11H,2H3.
What are the key properties of N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide?
N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide has a molecular weight of 350.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 166070307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).