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

C18H24FNO6S2 — CID 20898003

IUPAC(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)ccc1F
InChIInChI=1S/C18H24FNO6S2/c1-13-10-14(2-3-15(13)19)28(23,24)17-12-27(21,22)11-16(17)20-6-4-18(5-7-20)25-8-9-26-18/h2-3,10,16-17H,4-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyUDXYGSMQNWMEOT-IRXDYDNUSA-N
MW433.52 g/mol
LogP0.91
Rot. Bonds3

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

(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 20898003) has the molecular formula C18H24FNO6S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID20898003
Molecular FormulaC18H24FNO6S2
Molecular Weight433.52 g/mol
Exact Mass433.10
IUPAC Name(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)ccc1F
InChIInChI=1S/C18H24FNO6S2/c1-13-10-14(2-3-15(13)19)28(23,24)17-12-27(21,22)11-16(17)20-6-4-18(5-7-20)25-8-9-26-18/h2-3,10,16-17H,4-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyUDXYGSMQNWMEOT-IRXDYDNUSA-N
XLogP0.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide 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 (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide (CID 20898003) is (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC3(CC2)OCCO3)ccc1F.
What is the InChIKey of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is UDXYGSMQNWMEOT-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24FNO6S2/c1-13-10-14(2-3-15(13)19)28(23,24)17-12-27(21,22)11-16(17)20-6-4-18(5-7-20)25-8-9-26-18/h2-3,10,16-17H,4-9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 433.52 g/mol, XLogP of 0.91, 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-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20898003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).