N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide

C19H22BrNO2SSi — CID 102177565

IUPACN-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)Cc2ccccc2Br)cc1
InChIInChI=1S/C19H22BrNO2SSi/c1-16-9-11-18(12-10-16)24(22,23)21(13-14-25(2,3)4)15-17-7-5-6-8-19(17)20/h5-12H,15H2,1-4H3
InChIKeyJWYWWNQCYSISGX-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.79
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide

N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide (PubChem CID 102177565) has the molecular formula C19H22BrNO2SSi and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
PubChem CID102177565
Molecular FormulaC19H22BrNO2SSi
Molecular Weight436.45 g/mol
Exact Mass435.03
IUPAC NameN-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)Cc2ccccc2Br)cc1
InChIInChI=1S/C19H22BrNO2SSi/c1-16-9-11-18(12-10-16)24(22,23)21(13-14-25(2,3)4)15-17-7-5-6-8-19(17)20/h5-12H,15H2,1-4H3
InChIKeyJWYWWNQCYSISGX-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 138978700
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-[(Z)-4-[dimethyl(phenyl)silyl]but-3-enyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488130
N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 166067938
3-[(2-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 102125843
N-[(2-ethenylphenyl)methyl]-4-methyl-N-(2-phenylethynyl)benzenesulfonamide
CID 138981143
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 61419915
4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488131
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N-[(2-bromophenyl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 55027528
4-[(2-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43425513
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide (CID 102177565) is N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)Cc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The InChIKey is JWYWWNQCYSISGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2SSi/c1-16-9-11-18(12-10-16)24(22,23)21(13-14-25(2,3)4)15-17-7-5-6-8-19(17)20/h5-12H,15H2,1-4H3.
What are the key properties of N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide has a molecular weight of 436.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide is sourced from PubChem (CID 102177565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).