N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide

C21H33NO3SSi — CID 11101599

IUPACN-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide
SMILESC=CCCN(CC#CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H33NO3SSi/c1-8-9-16-22(26(23,24)20-14-12-19(2)13-15-20)17-10-11-18-25-27(6,7)21(3,4)5/h8,12-15H,1,9,16-18H2,2-7H3
InChIKeyZGDKIHFBPNGOAX-UHFFFAOYSA-N
MW407.65 g/mol
LogP4.59
Rot. Bonds8

About N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide

N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 11101599) has the molecular formula C21H33NO3SSi and a molecular weight of 407.65 g/mol. Its IUPAC name is N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID11101599
Molecular FormulaC21H33NO3SSi
Molecular Weight407.65 g/mol
Exact Mass407.20
IUPAC NameN-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide
SMILESC=CCCN(CC#CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H33NO3SSi/c1-8-9-16-22(26(23,24)20-14-12-19(2)13-15-20)17-10-11-18-25-27(6,7)21(3,4)5/h8,12-15H,1,9,16-18H2,2-7H3
InChIKeyZGDKIHFBPNGOAX-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide (CID 11101599) is N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide is C=CCCN(CC#CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is ZGDKIHFBPNGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3SSi/c1-8-9-16-22(26(23,24)20-14-12-19(2)13-15-20)17-10-11-18-25-27(6,7)21(3,4)5/h8,12-15H,1,9,16-18H2,2-7H3.
What are the key properties of N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide?
N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 407.65 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11101599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).