2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide

C17H21Cl2NO4S — CID 96557259

IUPAC2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21Cl2NO4S/c1-16(2,15(21)20-12-7-8-25(22,23)10-12)24-13-5-3-11(4-6-13)14-9-17(14,18)19/h3-6,12,14H,7-10H2,1-2H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyDLXSZWUIRBHYJU-JSGCOSHPSA-N
MW406.33 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide

2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide (PubChem CID 96557259) has the molecular formula C17H21Cl2NO4S and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
PubChem CID96557259
Molecular FormulaC17H21Cl2NO4S
Molecular Weight406.33 g/mol
Exact Mass405.06
IUPAC Name2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21Cl2NO4S/c1-16(2,15(21)20-12-7-8-25(22,23)10-12)24-13-5-3-11(4-6-13)14-9-17(14,18)19/h3-6,12,14H,7-10H2,1-2H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyDLXSZWUIRBHYJU-JSGCOSHPSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]propanoic acid
CID 11068377
methyl 2-[[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]amino]-3-methylbutanoate
CID 91820901
[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 98326732
N-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-2-methylpropanamide
CID 97263905
2-(4-chlorophenoxy)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 25236105
2-[4-[(1R)-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 97263438
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
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215603
2-(4-ethoxyphenoxy)-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 17487738
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide (CID 96557259) is 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide is CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
The InChIKey is DLXSZWUIRBHYJU-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H21Cl2NO4S/c1-16(2,15(21)20-12-7-8-25(22,23)10-12)24-13-5-3-11(4-6-13)14-9-17(14,18)19/h3-6,12,14H,7-10H2,1-2H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of 2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide has a molecular weight of 406.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 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-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide is sourced from PubChem (CID 96557259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).