9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

C16H19F3N2O4S — CID 54591695

IUPAC9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCCC2(CCNC2=O)C1
InChIInChI=1S/C16H19F3N2O4S/c1-25-12-4-3-11(16(17,18)19)9-13(12)26(23,24)21-8-2-5-15(10-21)6-7-20-14(15)22/h3-4,9H,2,5-8,10H2,1H3,(H,20,22)
InChIKeyIADKEAZKNMQNCA-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.00
Rot. Bonds3

About 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 54591695) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
PubChem CID54591695
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCCC2(CCNC2=O)C1
InChIInChI=1S/C16H19F3N2O4S/c1-25-12-4-3-11(16(17,18)19)9-13(12)26(23,24)21-8-2-5-15(10-21)6-7-20-14(15)22/h3-4,9H,2,5-8,10H2,1H3,(H,20,22)
InChIKeyIADKEAZKNMQNCA-UHFFFAOYSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (CID 54591695) is 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is COc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCCC2(CCNC2=O)C1.
What is the InChIKey of 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is IADKEAZKNMQNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-25-12-4-3-11(16(17,18)19)9-13(12)26(23,24)21-8-2-5-15(10-21)6-7-20-14(15)22/h3-4,9H,2,5-8,10H2,1H3,(H,20,22).
What are the key properties of 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 392.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methoxy-5-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).