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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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).