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

C20H29NO2S — CID 11739516

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[H]N=S(=O)(CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)c1ccccc1
InChIInChI=1S/C20H29NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-18,21H,6,9-14H2,1-2H3/t15-,17-,18+,20-,24?/m1/s1
InChIKeyUWYPTYAWFVNDAY-QULHCYFTSA-N
MW347.52 g/mol
LogP4.90
Rot. Bonds5

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

(1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 11739516) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID11739516
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[H]N=S(=O)(CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)c1ccccc1
InChIInChI=1S/C20H29NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-18,21H,6,9-14H2,1-2H3/t15-,17-,18+,20-,24?/m1/s1
InChIKeyUWYPTYAWFVNDAY-QULHCYFTSA-N
XLogP4.90
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-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)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 11739516) is (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is [H]N=S(=O)(CC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)c1ccccc1.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is UWYPTYAWFVNDAY-QULHCYFTSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-15(12-14-24(21,23)16-7-4-3-5-8-16)17-10-11-18-19(22)9-6-13-20(17,18)2/h3-5,7-8,15,17-18,21H,6,9-14H2,1-2H3/t15-,17-,18+,20-,24?/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 347.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11739516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).