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

C22H31NO2S — CID 11749131

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[H]N=S(=O)(c1ccccc1)C1(C[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)CC1
InChIInChI=1S/C22H31NO2S/c1-16(18-10-11-19-20(24)9-6-12-21(18,19)2)15-22(13-14-22)26(23,25)17-7-4-3-5-8-17/h3-5,7-8,16,18-19,23H,6,9-15H2,1-2H3/t16-,18-,19+,21-,26?/m1/s1
InChIKeyHUJMKYWILVIFGI-KYXMYBPDSA-N
MW373.56 g/mol
LogP5.44
Rot. Bonds5

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

(1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 11749131) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID11749131
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILES[H]N=S(=O)(c1ccccc1)C1(C[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)CC1
InChIInChI=1S/C22H31NO2S/c1-16(18-10-11-19-20(24)9-6-12-21(18,19)2)15-22(13-14-22)26(23,25)17-7-4-3-5-8-17/h3-5,7-8,16,18-19,23H,6,9-15H2,1-2H3/t16-,18-,19+,21-,26?/m1/s1
InChIKeyHUJMKYWILVIFGI-KYXMYBPDSA-N
XLogP5.44
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-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)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 11749131) is (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-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)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is [H]N=S(=O)(c1ccccc1)C1(C[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)CC1.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is HUJMKYWILVIFGI-KYXMYBPDSA-N. The full InChI is InChI=1S/C22H31NO2S/c1-16(18-10-11-19-20(24)9-6-12-21(18,19)2)15-22(13-14-22)26(23,25)17-7-4-3-5-8-17/h3-5,7-8,16,18-19,23H,6,9-15H2,1-2H3/t16-,18-,19+,21-,26?/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 373.56 g/mol, XLogP of 5.44, 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)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11749131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).