N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide

C16H25F2NO3SSi — CID 11494595

IUPACN-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)C)C(F)(F)C(=O)[Si](C)(C)C)cc1
InChIInChI=1S/C16H25F2NO3SSi/c1-11(2)14(16(17,18)15(20)24(4,5)6)19-23(21,22)13-9-7-12(3)8-10-13/h7-11,14,19H,1-6H3
InChIKeyYMVDJEJKKRJMMW-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.38
Rot. Bonds7

About N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide

N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide (PubChem CID 11494595) has the molecular formula C16H25F2NO3SSi and a molecular weight of 377.53 g/mol. Its IUPAC name is N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide
PubChem CID11494595
Molecular FormulaC16H25F2NO3SSi
Molecular Weight377.53 g/mol
Exact Mass377.13
IUPAC NameN-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)C)C(F)(F)C(=O)[Si](C)(C)C)cc1
InChIInChI=1S/C16H25F2NO3SSi/c1-11(2)14(16(17,18)15(20)24(4,5)6)19-23(21,22)13-9-7-12(3)8-10-13/h7-11,14,19H,1-6H3
InChIKeyYMVDJEJKKRJMMW-UHFFFAOYSA-N
XLogP3.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 102415815
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
CID 135029593
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzenesulfonamide
CID 129406222
4-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]-2-trimethylsilylbuta-2,3-dienyl]benzenesulfonamide
CID 164685083
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide (CID 11494595) is N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(C)C)C(F)(F)C(=O)[Si](C)(C)C)cc1.
What is the InChIKey of N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is YMVDJEJKKRJMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO3SSi/c1-11(2)14(16(17,18)15(20)24(4,5)6)19-23(21,22)13-9-7-12(3)8-10-13/h7-11,14,19H,1-6H3.
What are the key properties of N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide?
N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 377.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11494595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).