N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide

C32H43NO5SSi — CID 10031177

IUPACN-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC2CCCCO2)cc1
InChIInChI=1S/C32H43NO5SSi/c1-26-18-20-28(21-19-26)39(34,35)33-27(25-37-31-17-11-12-23-36-31)22-24-38-40(32(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,27,31,33H,11-12,17,22-25H2,1-4H3
InChIKeyDZMOAUVXOCBOMC-UHFFFAOYSA-N
MW581.85 g/mol
LogP5.15
Rot. Bonds12

About N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide

N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10031177) has the molecular formula C32H43NO5SSi and a molecular weight of 581.85 g/mol. Its IUPAC name is N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10031177
Molecular FormulaC32H43NO5SSi
Molecular Weight581.85 g/mol
Exact Mass581.26
IUPAC NameN-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC2CCCCO2)cc1
InChIInChI=1S/C32H43NO5SSi/c1-26-18-20-28(21-19-26)39(34,35)33-27(25-37-31-17-11-12-23-36-31)22-24-38-40(32(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,27,31,33H,11-12,17,22-25H2,1-4H3
InChIKeyDZMOAUVXOCBOMC-UHFFFAOYSA-N
XLogP5.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide (CID 10031177) is N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC2CCCCO2)cc1.
What is the InChIKey of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DZMOAUVXOCBOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5SSi/c1-26-18-20-28(21-19-26)39(34,35)33-27(25-37-31-17-11-12-23-36-31)22-24-38-40(32(2,3)4,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-16,18-21,27,31,33H,11-12,17,22-25H2,1-4H3.
What are the key properties of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide?
N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 581.85 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yloxy)butan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10031177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).