(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

C21H24FNO4S — CID 134949523

IUPAC(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](c4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C21H24FNO4S/c1-16-2-8-19(9-3-16)28(24,25)23-11-13-27-21(15-23)10-12-26-20(14-21)17-4-6-18(22)7-5-17/h2-9,20H,10-15H2,1H3/t20-,21+/m1/s1
InChIKeyUIDCYOMRADFDCP-RTWAWAEBSA-N
MW405.49 g/mol
LogP3.45
Rot. Bonds3

About (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 134949523) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID134949523
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](c4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C21H24FNO4S/c1-16-2-8-19(9-3-16)28(24,25)23-11-13-27-21(15-23)10-12-26-20(14-21)17-4-6-18(22)7-5-17/h2-9,20H,10-15H2,1H3/t20-,21+/m1/s1
InChIKeyUIDCYOMRADFDCP-RTWAWAEBSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (CID 134949523) is (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](c4ccc(F)cc4)C3)C2)cc1.
What is the InChIKey of (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is UIDCYOMRADFDCP-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-16-2-8-19(9-3-16)28(24,25)23-11-13-27-21(15-23)10-12-26-20(14-21)17-4-6-18(22)7-5-17/h2-9,20H,10-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 405.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 134949523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).