3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole

C18H39FN4O2SSi2 — CID 154662152

IUPAC3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole
SMILESC[C@H](Cn1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H39FN4O2SSi2/c1-14(25-28(10,11)18(5,6)7)12-23-13-15(19)16(21-23)26(20,24)22-27(8,9)17(2,3)4/h13-14H,12H2,1-11H3,(H2,20,22,24)/t14-,26?/m1/s1
InChIKeySQKOZOCWTYUPIA-ZUXKRAEMSA-N
MW450.77 g/mol
LogP5.14
Rot. Bonds6

About 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole

3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole (PubChem CID 154662152) has the molecular formula C18H39FN4O2SSi2 and a molecular weight of 450.77 g/mol. Its IUPAC name is 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole.

Molecular Properties

Compound Name3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole
PubChem CID154662152
Molecular FormulaC18H39FN4O2SSi2
Molecular Weight450.77 g/mol
Exact Mass450.23
IUPAC Name3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole
SMILESC[C@H](Cn1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H39FN4O2SSi2/c1-14(25-28(10,11)18(5,6)7)12-23-13-15(19)16(21-23)26(20,24)22-27(8,9)17(2,3)4/h13-14H,12H2,1-11H3,(H2,20,22,24)/t14-,26?/m1/s1
InChIKeySQKOZOCWTYUPIA-ZUXKRAEMSA-N
XLogP5.14
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.77
LogP ≤ 55.14
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 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole?
The IUPAC name of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole (CID 154662152) is 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole.
What is the SMILES notation for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole?
The canonical SMILES for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole is C[C@H](Cn1cc(F)c(S(N)(=O)=N[Si](C)(C)C(C)(C)C)n1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole?
The InChIKey is SQKOZOCWTYUPIA-ZUXKRAEMSA-N. The full InChI is InChI=1S/C18H39FN4O2SSi2/c1-14(25-28(10,11)18(5,6)7)12-23-13-15(19)16(21-23)26(20,24)22-27(8,9)17(2,3)4/h13-14H,12H2,1-11H3,(H2,20,22,24)/t14-,26?/m1/s1.
What are the key properties of 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole?
3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole has a molecular weight of 450.77 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrazole is sourced from PubChem (CID 154662152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).