[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium

C21H35N3O3S2 — CID 173475672

IUPAC[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](Cc1ccccc1)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCN
InChIInChI=1S/C21H35N3O3S2/c1-21(2,3)28(25)23-20(13-16-7-5-4-6-8-16)17-14-18-9-10-19(15-17)24(18)29(26,27)12-11-22/h4-8,17-20,23H,9-15,22H2,1-3H3/t17?,18-,19+,20-,28?/m1/s1
InChIKeyLETXWSIPQKAHIX-WVGQWFNWSA-N
MW441.66 g/mol
LogP2.18
Rot. Bonds8

About [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium

[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 173475672) has the molecular formula C21H35N3O3S2 and a molecular weight of 441.66 g/mol. Its IUPAC name is [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID173475672
Molecular FormulaC21H35N3O3S2
Molecular Weight441.66 g/mol
Exact Mass441.21
IUPAC Name[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](Cc1ccccc1)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCN
InChIInChI=1S/C21H35N3O3S2/c1-21(2,3)28(25)23-20(13-16-7-5-4-6-8-16)17-14-18-9-10-19(15-17)24(18)29(26,27)12-11-22/h4-8,17-20,23H,9-15,22H2,1-3H3/t17?,18-,19+,20-,28?/m1/s1
InChIKeyLETXWSIPQKAHIX-WVGQWFNWSA-N
XLogP2.18
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium (CID 173475672) is [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](Cc1ccccc1)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCN.
What is the InChIKey of [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is LETXWSIPQKAHIX-WVGQWFNWSA-N. The full InChI is InChI=1S/C21H35N3O3S2/c1-21(2,3)28(25)23-20(13-16-7-5-4-6-8-16)17-14-18-9-10-19(15-17)24(18)29(26,27)12-11-22/h4-8,17-20,23H,9-15,22H2,1-3H3/t17?,18-,19+,20-,28?/m1/s1.
What are the key properties of [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium?
[[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 441.66 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[(1S,5R)-8-(2-aminoethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 173475672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).