tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane

C43H49NO5SSi — CID 135063482

IUPACtert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C43H49NO5SSi/c1-34-25-27-37(28-26-34)50(45,46)44-40(29-30-49-51(43(2,3)4,38-21-13-7-14-22-38)39-23-15-8-16-24-39)42(48-32-36-19-11-6-12-20-36)41(44)33-47-31-35-17-9-5-10-18-35/h5-28,40-42H,29-33H2,1-4H3/t40-,41-,42+/m0/s1
InChIKeyASWKVNDIRFZUOK-WTQYMLSTSA-N
MW720.02 g/mol
LogP7.51
Rot. Bonds15

About tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane (PubChem CID 135063482) has the molecular formula C43H49NO5SSi and a molecular weight of 720.02 g/mol. Its IUPAC name is tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane
PubChem CID135063482
Molecular FormulaC43H49NO5SSi
Molecular Weight720.02 g/mol
Exact Mass719.31
IUPAC Nametert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C43H49NO5SSi/c1-34-25-27-37(28-26-34)50(45,46)44-40(29-30-49-51(43(2,3)4,38-21-13-7-14-22-38)39-23-15-8-16-24-39)42(48-32-36-19-11-6-12-20-36)41(44)33-47-31-35-17-9-5-10-18-35/h5-28,40-42H,29-33H2,1-4H3/t40-,41-,42+/m0/s1
InChIKeyASWKVNDIRFZUOK-WTQYMLSTSA-N
XLogP7.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.02
LogP ≤ 57.51
H-Bond Donors ≤ 50
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 tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane (CID 135063482) is tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane is Cc1ccc(S(=O)(=O)N2[C@@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane?
The InChIKey is ASWKVNDIRFZUOK-WTQYMLSTSA-N. The full InChI is InChI=1S/C43H49NO5SSi/c1-34-25-27-37(28-26-34)50(45,46)44-40(29-30-49-51(43(2,3)4,38-21-13-7-14-22-38)39-23-15-8-16-24-39)42(48-32-36-19-11-6-12-20-36)41(44)33-47-31-35-17-9-5-10-18-35/h5-28,40-42H,29-33H2,1-4H3/t40-,41-,42+/m0/s1.
What are the key properties of tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane has a molecular weight of 720.02 g/mol, XLogP of 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2S,3R,4S)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-4-(phenylmethoxymethyl)azetidin-2-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 135063482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).