(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide

C17H22FNO6S2 — CID 20897901

IUPAC(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO6S2/c18-13-1-3-14(4-2-13)27(22,23)16-12-26(20,21)11-15(16)19-7-5-17(6-8-19)24-9-10-25-17/h1-4,15-16H,5-12H2/t15-,16-/m0/s1
InChIKeyNYALGEWKJJRXDV-HOTGVXAUSA-N
MW419.50 g/mol
LogP0.60
Rot. Bonds3

About (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide

(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 20897901) has the molecular formula C17H22FNO6S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide
PubChem CID20897901
Molecular FormulaC17H22FNO6S2
Molecular Weight419.50 g/mol
Exact Mass419.09
IUPAC Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H22FNO6S2/c18-13-1-3-14(4-2-13)27(22,23)16-12-26(20,21)11-15(16)19-7-5-17(6-8-19)24-9-10-25-17/h1-4,15-16H,5-12H2/t15-,16-/m0/s1
InChIKeyNYALGEWKJJRXDV-HOTGVXAUSA-N
XLogP0.60
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide (CID 20897901) is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCC3(CC2)OCCO3)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is NYALGEWKJJRXDV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22FNO6S2/c18-13-1-3-14(4-2-13)27(22,23)16-12-26(20,21)11-15(16)19-7-5-17(6-8-19)24-9-10-25-17/h1-4,15-16H,5-12H2/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 419.50 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).