2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide

C18H25Cl2NO3S — CID 124849335

IUPAC2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide
SMILESCSCC[C@H](CO)NC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C18H25Cl2NO3S/c1-17(2,16(23)21-13(11-22)8-9-25-3)24-14-6-4-12(5-7-14)15-10-18(15,19)20/h4-7,13,15,22H,8-11H2,1-3H3,(H,21,23)/t13-,15+/m1/s1
InChIKeyOMBYQWVSGSHPHJ-HIFRSBDPSA-N
MW406.38 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide

2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide (PubChem CID 124849335) has the molecular formula C18H25Cl2NO3S and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide
PubChem CID124849335
Molecular FormulaC18H25Cl2NO3S
Molecular Weight406.38 g/mol
Exact Mass405.09
IUPAC Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide
SMILESCSCC[C@H](CO)NC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1
InChIInChI=1S/C18H25Cl2NO3S/c1-17(2,16(23)21-13(11-22)8-9-25-3)24-14-6-4-12(5-7-14)15-10-18(15,19)20/h4-7,13,15,22H,8-11H2,1-3H3,(H,21,23)/t13-,15+/m1/s1
InChIKeyOMBYQWVSGSHPHJ-HIFRSBDPSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-prop-2-enylpropanamide
CID 95389332
3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
CID 11068377
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-methoxyethyl)-2-methylpropanamide
CID 95859194
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
CID 75465975
2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 97263438
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 96557259
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 124879616
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
CID 71829190
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide
CID 130191196
(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
CID 89486760
(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
CID 19025876
2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
CID 46986938

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide (CID 124849335) is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide is CSCC[C@H](CO)NC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1.
What is the InChIKey of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide?
The InChIKey is OMBYQWVSGSHPHJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25Cl2NO3S/c1-17(2,16(23)21-13(11-22)8-9-25-3)24-14-6-4-12(5-7-14)15-10-18(15,19)20/h4-7,13,15,22H,8-11H2,1-3H3,(H,21,23)/t13-,15+/m1/s1.
What are the key properties of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide?
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide has a molecular weight of 406.38 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 124849335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).