1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C20H27F2NO2S — CID 21045357

IUPAC1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[H]N=S(=O)(c1ccccc1)C(F)(F)CC(C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H27F2NO2S/c1-14(16-10-11-17-18(24)9-6-12-19(16,17)2)13-20(21,22)26(23,25)15-7-4-3-5-8-15/h3-5,7-8,14,16-17,23H,6,9-13H2,1-2H3
InChIKeyJPVJKLAUXOFVHR-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.50
Rot. Bonds5

About 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 21045357) has the molecular formula C20H27F2NO2S and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID21045357
Molecular FormulaC20H27F2NO2S
Molecular Weight383.50 g/mol
Exact Mass383.17
IUPAC Name1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[H]N=S(=O)(c1ccccc1)C(F)(F)CC(C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H27F2NO2S/c1-14(16-10-11-17-18(24)9-6-12-19(16,17)2)13-20(21,22)26(23,25)15-7-4-3-5-8-15/h3-5,7-8,14,16-17,23H,6,9-13H2,1-2H3
InChIKeyJPVJKLAUXOFVHR-UHFFFAOYSA-N
XLogP5.50
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 21045357) is 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is [H]N=S(=O)(c1ccccc1)C(F)(F)CC(C)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is JPVJKLAUXOFVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO2S/c1-14(16-10-11-17-18(24)9-6-12-19(16,17)2)13-20(21,22)26(23,25)15-7-4-3-5-8-15/h3-5,7-8,14,16-17,23H,6,9-13H2,1-2H3.
What are the key properties of 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 383.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 21045357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).