N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide

C14H22N2O3SSi — CID 11771766

IUPACN-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC#N)CO[Si](C)(C)C)cc1
InChIInChI=1S/C14H22N2O3SSi/c1-12-5-7-14(8-6-12)20(17,18)16-13(9-10-15)11-19-21(2,3)4/h5-8,13,16H,9,11H2,1-4H3
InChIKeyQBPWZBAAQTXKSO-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.41
Rot. Bonds7

About N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide

N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 11771766) has the molecular formula C14H22N2O3SSi and a molecular weight of 326.49 g/mol. Its IUPAC name is N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide
PubChem CID11771766
Molecular FormulaC14H22N2O3SSi
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC NameN-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC#N)CO[Si](C)(C)C)cc1
InChIInChI=1S/C14H22N2O3SSi/c1-12-5-7-14(8-6-12)20(17,18)16-13(9-10-15)11-19-21(2,3)4/h5-8,13,16H,9,11H2,1-4H3
InChIKeyQBPWZBAAQTXKSO-UHFFFAOYSA-N
XLogP2.41
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanobutan-2-yl)-4-methoxybenzenesulfonamide
CID 62647776
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide (CID 11771766) is N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC#N)CO[Si](C)(C)C)cc1.
What is the InChIKey of N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is QBPWZBAAQTXKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3SSi/c1-12-5-7-14(8-6-12)20(17,18)16-13(9-10-15)11-19-21(2,3)4/h5-8,13,16H,9,11H2,1-4H3.
What are the key properties of N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide?
N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 326.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-3-trimethylsilyloxypropan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11771766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).