N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide

C19H31NO3SSi — CID 134874960

IUPACN-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide
SMILESC=C=C[C@H](CCNS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31NO3SSi/c1-8-9-17(23-25(6,7)19(3,4)5)14-15-20-24(21,22)18-12-10-16(2)11-13-18/h9-13,17,20H,1,14-15H2,2-7H3/t17-/m1/s1
InChIKeyXEJWVQBMELCDCV-QGZVFWFLSA-N
MW381.61 g/mol
LogP4.39
Rot. Bonds8

About N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide

N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide (PubChem CID 134874960) has the molecular formula C19H31NO3SSi and a molecular weight of 381.61 g/mol. Its IUPAC name is N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide
PubChem CID134874960
Molecular FormulaC19H31NO3SSi
Molecular Weight381.61 g/mol
Exact Mass381.18
IUPAC NameN-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide
SMILESC=C=C[C@H](CCNS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31NO3SSi/c1-8-9-17(23-25(6,7)19(3,4)5)14-15-20-24(21,22)18-12-10-16(2)11-13-18/h9-13,17,20H,1,14-15H2,2-7H3/t17-/m1/s1
InChIKeyXEJWVQBMELCDCV-QGZVFWFLSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide (CID 134874960) is N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide is C=C=C[C@H](CCNS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is XEJWVQBMELCDCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31NO3SSi/c1-8-9-17(23-25(6,7)19(3,4)5)14-15-20-24(21,22)18-12-10-16(2)11-13-18/h9-13,17,20H,1,14-15H2,2-7H3/t17-/m1/s1.
What are the key properties of N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide?
N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 381.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyhexa-4,5-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134874960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).