9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

C16H19F3N2O3S — CID 54591538

IUPAC9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCCC2(CCNC2=O)C1
InChIInChI=1S/C16H19F3N2O3S/c1-11-9-12(16(17,18)19)3-4-13(11)25(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)
InChIKeyNNYLRTNBIVQBOW-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.30
Rot. Bonds2

About 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 54591538) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
PubChem CID54591538
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCCC2(CCNC2=O)C1
InChIInChI=1S/C16H19F3N2O3S/c1-11-9-12(16(17,18)19)3-4-13(11)25(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)
InChIKeyNNYLRTNBIVQBOW-UHFFFAOYSA-N
XLogP2.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (CID 54591538) is 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCCC2(CCNC2=O)C1.
What is the InChIKey of 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is NNYLRTNBIVQBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-11-9-12(16(17,18)19)3-4-13(11)25(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-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 376.40 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).