2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide

C20H29NO2S — CID 102423797

IUPAC2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide
SMILESC[C@H]1CCCC(=O)[C@@H]1[C@@H](/C=C/c1ccccc1)NS(=O)C(C)(C)C
InChIInChI=1S/C20H29NO2S/c1-15-9-8-12-18(22)19(15)17(21-24(23)20(2,3)4)14-13-16-10-6-5-7-11-16/h5-7,10-11,13-15,17,19,21H,8-9,12H2,1-4H3/b14-13+/t15-,17+,19-,24?/m0/s1
InChIKeyYRZRKYCKDXNFCT-UKTAXDFUSA-N
MW347.52 g/mol
LogP4.13
Rot. Bonds5

About 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide

2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide (PubChem CID 102423797) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide
PubChem CID102423797
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide
SMILESC[C@H]1CCCC(=O)[C@@H]1[C@@H](/C=C/c1ccccc1)NS(=O)C(C)(C)C
InChIInChI=1S/C20H29NO2S/c1-15-9-8-12-18(22)19(15)17(21-24(23)20(2,3)4)14-13-16-10-6-5-7-11-16/h5-7,10-11,13-15,17,19,21H,8-9,12H2,1-4H3/b14-13+/t15-,17+,19-,24?/m0/s1
InChIKeyYRZRKYCKDXNFCT-UKTAXDFUSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide (CID 102423797) is 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide is C[C@H]1CCCC(=O)[C@@H]1[C@@H](/C=C/c1ccccc1)NS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide?
The InChIKey is YRZRKYCKDXNFCT-UKTAXDFUSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-15-9-8-12-18(22)19(15)17(21-24(23)20(2,3)4)14-13-16-10-6-5-7-11-16/h5-7,10-11,13-15,17,19,21H,8-9,12H2,1-4H3/b14-13+/t15-,17+,19-,24?/m0/s1.
What are the key properties of 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide?
2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide has a molecular weight of 347.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E,1R)-1-[(1S,2S)-2-methyl-6-oxocyclohexyl]-3-phenylprop-2-enyl]propane-2-sulfinamide is sourced from PubChem (CID 102423797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).