N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide

C21H31FN4O3SSi — CID 155632588

IUPACN-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(NS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C21H31FN4O3SSi/c1-21(2,3)31(4,5)29-19-10-11-20(23-16-19)24-30(27,28)26-14-12-25(13-15-26)18-8-6-17(22)7-9-18/h6-11,16H,12-15H2,1-5H3,(H,23,24)
InChIKeyUVIQBNZEZJDZCO-UHFFFAOYSA-N
MW466.66 g/mol
LogP4.08
Rot. Bonds6

About N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide (PubChem CID 155632588) has the molecular formula C21H31FN4O3SSi and a molecular weight of 466.66 g/mol. Its IUPAC name is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide
PubChem CID155632588
Molecular FormulaC21H31FN4O3SSi
Molecular Weight466.66 g/mol
Exact Mass466.19
IUPAC NameN-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(NS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C21H31FN4O3SSi/c1-21(2,3)31(4,5)29-19-10-11-20(23-16-19)24-30(27,28)26-14-12-25(13-15-26)18-8-6-17(22)7-9-18/h6-11,16H,12-15H2,1-5H3,(H,23,24)
InChIKeyUVIQBNZEZJDZCO-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.08
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-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide?
The IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide (CID 155632588) is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide.
What is the SMILES notation for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide?
The canonical SMILES for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide is CC(C)(C)[Si](C)(C)Oc1ccc(NS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide?
The InChIKey is UVIQBNZEZJDZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3SSi/c1-21(2,3)31(4,5)29-19-10-11-20(23-16-19)24-30(27,28)26-14-12-25(13-15-26)18-8-6-17(22)7-9-18/h6-11,16H,12-15H2,1-5H3,(H,23,24).
What are the key properties of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide?
N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide has a molecular weight of 466.66 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]-4-(4-fluorophenyl)piperazine-1-sulfonamide is sourced from PubChem (CID 155632588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).