N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide

C21H33NO2S — CID 101472152

IUPACN-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H]1CCCC(=O)[C@H]1[C@@H](CCc1ccccc1)NS(=O)C(C)(C)C
InChIInChI=1S/C21H33NO2S/c1-5-17-12-9-13-19(23)20(17)18(22-25(24)21(2,3)4)15-14-16-10-7-6-8-11-16/h6-8,10-11,17-18,20,22H,5,9,12-15H2,1-4H3/t17-,18-,20-,25?/m1/s1
InChIKeyBFIFZNFLIHBRKH-XOTPSZSXSA-N
MW363.57 g/mol
LogP4.43
Rot. Bonds7

About N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide (PubChem CID 101472152) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
PubChem CID101472152
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC NameN-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H]1CCCC(=O)[C@H]1[C@@H](CCc1ccccc1)NS(=O)C(C)(C)C
InChIInChI=1S/C21H33NO2S/c1-5-17-12-9-13-19(23)20(17)18(22-25(24)21(2,3)4)15-14-16-10-7-6-8-11-16/h6-8,10-11,17-18,20,22H,5,9,12-15H2,1-4H3/t17-,18-,20-,25?/m1/s1
InChIKeyBFIFZNFLIHBRKH-XOTPSZSXSA-N
XLogP4.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide (CID 101472152) is N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide is CC[C@@H]1CCCC(=O)[C@H]1[C@@H](CCc1ccccc1)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BFIFZNFLIHBRKH-XOTPSZSXSA-N. The full InChI is InChI=1S/C21H33NO2S/c1-5-17-12-9-13-19(23)20(17)18(22-25(24)21(2,3)4)15-14-16-10-7-6-8-11-16/h6-8,10-11,17-18,20,22H,5,9,12-15H2,1-4H3/t17-,18-,20-,25?/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 363.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 101472152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).