N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide

C16H14BrNO2S — CID 154730457

IUPACN-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO2S/c1-13-3-9-16(10-4-13)21(19,20)18(2)12-11-14-5-7-15(17)8-6-14/h3-10H,1-2H3
InChIKeyMQTHRPBNNLJNGW-UHFFFAOYSA-N
MW364.26 g/mol
LogP3.39
Rot. Bonds2

About N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide

N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 154730457) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
PubChem CID154730457
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC NameN-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrNO2S/c1-13-3-9-16(10-4-13)21(19,20)18(2)12-11-14-5-7-15(17)8-6-14/h3-10H,1-2H3
InChIKeyMQTHRPBNNLJNGW-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.39
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

methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 166070307
N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 102219565
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
4-bromo-N-[2-(4-methoxyphenyl)ethynyl]-N-[2-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 102298159
N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
4-bromo-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]-N-(2-phenylethynyl)benzenesulfonamide
CID 155982134
4-bromo-N-isocyanatosulfonyl-N-methylbenzenesulfonamide
CID 88846020

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide (CID 154730457) is N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is MQTHRPBNNLJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c1-13-3-9-16(10-4-13)21(19,20)18(2)12-11-14-5-7-15(17)8-6-14/h3-10H,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide?
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 154730457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).