(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide

C20H31NO2S — CID 90205741

IUPAC(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/C1CCC(CCOCc2ccccc2)CC1
InChIInChI=1S/C20H31NO2S/c1-20(2,3)24(22)21-15-18-11-9-17(10-12-18)13-14-23-16-19-7-5-4-6-8-19/h4-8,15,17-18H,9-14,16H2,1-3H3/b21-15+/t17?,18?,24-/m1/s1
InChIKeyKBNDSRUBNDVLIC-AXXZJNQKSA-N
MW349.54 g/mol
LogP4.93
Rot. Bonds7

About (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide (PubChem CID 90205741) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide
PubChem CID90205741
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Name(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/C1CCC(CCOCc2ccccc2)CC1
InChIInChI=1S/C20H31NO2S/c1-20(2,3)24(22)21-15-18-11-9-17(10-12-18)13-14-23-16-19-7-5-4-6-8-19/h4-8,15,17-18H,9-14,16H2,1-3H3/b21-15+/t17?,18?,24-/m1/s1
InChIKeyKBNDSRUBNDVLIC-AXXZJNQKSA-N
XLogP4.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(R)-2-methyl-N-[[1-(2-phenylmethoxyethyl)cyclopentyl]methylidene]propane-2-sulfinamide
CID 170578969
(NE,R)-N-[[4,5-dimethoxy-2-(2-phenylmethoxyethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 11036868
(S)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217
(NE)-2-methyl-N-(2-phenylmethoxypropylidene)propane-2-sulfinamide
CID 129053216
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
2-cyclopropyl-N-(2-phenylmethoxyethyl)ethanamine
CID 130536828
2-(cyclopropylmethoxy)ethoxymethylbenzene
CID 54083813
N-[1-(2-fluorophenyl)-3-phenylmethoxypropylidene]-2-methylpropane-2-sulfinamide
CID 154038981
tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
CID 140644876
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
CID 162413640
2-[4-(2-cyclopropylethoxymethyl)phenyl]-N-methylethanamine
CID 106205912

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide (CID 90205741) is (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/C1CCC(CCOCc2ccccc2)CC1.
What is the InChIKey of (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide?
The InChIKey is KBNDSRUBNDVLIC-AXXZJNQKSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-20(2,3)24(22)21-15-18-11-9-17(10-12-18)13-14-23-16-19-7-5-4-6-8-19/h4-8,15,17-18H,9-14,16H2,1-3H3/b21-15+/t17?,18?,24-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide has a molecular weight of 349.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[[4-(2-phenylmethoxyethyl)cyclohexyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 90205741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).