3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one

C22H27F2NO3S — CID 171771450

IUPAC3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one
SMILESCC#Cc1cc(C)c(C2CCC3(CCN(S(=O)(=O)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C22H27F2NO3S/c1-4-5-17-12-15(2)20(16(3)13-17)18-6-7-22(14-19(18)26)8-10-25(11-9-22)29(27,28)21(23)24/h12-13,18,21H,6-11,14H2,1-3H3
InChIKeyMOLPOKJZEWPFAT-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.15
Rot. Bonds3

About 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one

3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one (PubChem CID 171771450) has the molecular formula C22H27F2NO3S and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one
PubChem CID171771450
Molecular FormulaC22H27F2NO3S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one
SMILESCC#Cc1cc(C)c(C2CCC3(CCN(S(=O)(=O)C(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C22H27F2NO3S/c1-4-5-17-12-15(2)20(16(3)13-17)18-6-7-22(14-19(18)26)8-10-25(11-9-22)29(27,28)21(23)24/h12-13,18,21H,6-11,14H2,1-3H3
InChIKeyMOLPOKJZEWPFAT-UHFFFAOYSA-N
XLogP4.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one?
The IUPAC name of 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one (CID 171771450) is 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one.
What is the SMILES notation for 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one?
The canonical SMILES for 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one is CC#Cc1cc(C)c(C2CCC3(CCN(S(=O)(=O)C(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one?
The InChIKey is MOLPOKJZEWPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3S/c1-4-5-17-12-15(2)20(16(3)13-17)18-6-7-22(14-19(18)26)8-10-25(11-9-22)29(27,28)21(23)24/h12-13,18,21H,6-11,14H2,1-3H3.
What are the key properties of 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one?
3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one has a molecular weight of 423.53 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecan-10-one is sourced from PubChem (CID 171771450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).