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

C20H27F2NO2S — CID 90957751

IUPAC(1R,3aR,7aR)-1-[(2R)-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)C[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
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/t14-,16-,17+,19-,26?/m1/s1
InChIKeyJPVJKLAUXOFVHR-LUEILMNRSA-N
MW383.50 g/mol
LogP5.50
Rot. Bonds5

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

(1R,3aR,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 90957751) has the molecular formula C20H27F2NO2S and a molecular weight of 383.50 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID90957751
Molecular FormulaC20H27F2NO2S
Molecular Weight383.50 g/mol
Exact Mass383.17
IUPAC Name(1R,3aR,7aR)-1-[(2R)-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)C[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
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/t14-,16-,17+,19-,26?/m1/s1
InChIKeyJPVJKLAUXOFVHR-LUEILMNRSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2R)-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 (1R,3aR,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 90957751) is (1R,3aR,7aR)-1-[(2R)-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 (1R,3aR,7aR)-1-[(2R)-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 (1R,3aR,7aR)-1-[(2R)-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)C[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2R)-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-LUEILMNRSA-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/t14-,16-,17+,19-,26?/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2R)-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 (1R,3aR,7aR)-1-[(2R)-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 90957751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).