8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one

C15H16ClF3N2O4S — CID 54591927

IUPAC8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(S(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1)CC2
InChIInChI=1S/C15H16ClF3N2O4S/c16-11-9-10(1-2-12(11)25-15(17,18)19)26(23,24)21-7-4-14(5-8-21)3-6-20-13(14)22/h1-2,9H,3-8H2,(H,20,22)
InChIKeyFVENZEYMNXSHBH-UHFFFAOYSA-N
MW412.82 g/mol
LogP2.53
Rot. Bonds3

About 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one

8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 54591927) has the molecular formula C15H16ClF3N2O4S and a molecular weight of 412.82 g/mol. Its IUPAC name is 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID54591927
Molecular FormulaC15H16ClF3N2O4S
Molecular Weight412.82 g/mol
Exact Mass412.05
IUPAC Name8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(S(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1)CC2
InChIInChI=1S/C15H16ClF3N2O4S/c16-11-9-10(1-2-12(11)25-15(17,18)19)26(23,24)21-7-4-14(5-8-21)3-6-20-13(14)22/h1-2,9H,3-8H2,(H,20,22)
InChIKeyFVENZEYMNXSHBH-UHFFFAOYSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (CID 54591927) is 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(S(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1)CC2.
What is the InChIKey of 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FVENZEYMNXSHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O4S/c16-11-9-10(1-2-12(11)25-15(17,18)19)26(23,24)21-7-4-14(5-8-21)3-6-20-13(14)22/h1-2,9H,3-8H2,(H,20,22).
What are the key properties of 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 412.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).