8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C23H29FN2O5S2 — CID 16803319

IUPAC8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)c(C)c1
InChIInChI=1S/C23H29FN2O5S2/c1-16-13-18(3)22(19(4)14-16)33(29,30)26-11-12-31-23(26)7-9-25(10-8-23)32(27,28)20-5-6-21(24)17(2)15-20/h5-6,13-15H,7-12H2,1-4H3
InChIKeyAMQOGKKPLBHTSW-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.26
Rot. Bonds4

About 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 16803319) has the molecular formula C23H29FN2O5S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID16803319
Molecular FormulaC23H29FN2O5S2
Molecular Weight496.63 g/mol
Exact Mass496.15
IUPAC Name8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)c(C)c1
InChIInChI=1S/C23H29FN2O5S2/c1-16-13-18(3)22(19(4)14-16)33(29,30)26-11-12-31-23(26)7-9-25(10-8-23)32(27,28)20-5-6-21(24)17(2)15-20/h5-6,13-15H,7-12H2,1-4H3
InChIKeyAMQOGKKPLBHTSW-UHFFFAOYSA-N
XLogP3.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 16803319) is 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)c(C)c1.
What is the InChIKey of 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is AMQOGKKPLBHTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S2/c1-16-13-18(3)22(19(4)14-16)33(29,30)26-11-12-31-23(26)7-9-25(10-8-23)32(27,28)20-5-6-21(24)17(2)15-20/h5-6,13-15H,7-12H2,1-4H3.
What are the key properties of 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 496.63 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-3-methylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 16803319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).