(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C22H28FN3O3S — CID 66930746

IUPAC(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C22H28FN3O3S/c1-3-29-21-9-4-6-18(12-21)15-25-11-10-22(14-17(25)2)16-24-30(27,28)26(22)20-8-5-7-19(23)13-20/h4-9,12-13,17,24H,3,10-11,14-16H2,1-2H3/t17-,22+/m0/s1
InChIKeyOXUOUFYCNLPKRL-HTAPYJJXSA-N
MW433.55 g/mol
LogP3.30
Rot. Bonds5

About (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930746) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930746
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C22H28FN3O3S/c1-3-29-21-9-4-6-18(12-21)15-25-11-10-22(14-17(25)2)16-24-30(27,28)26(22)20-8-5-7-19(23)13-20/h4-9,12-13,17,24H,3,10-11,14-16H2,1-2H3/t17-,22+/m0/s1
InChIKeyOXUOUFYCNLPKRL-HTAPYJJXSA-N
XLogP3.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930746) is (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is OXUOUFYCNLPKRL-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-3-29-21-9-4-6-18(12-21)15-25-11-10-22(14-17(25)2)16-24-30(27,28)26(22)20-8-5-7-19(23)13-20/h4-9,12-13,17,24H,3,10-11,14-16H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 433.55 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).