(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide

C21H22Cl2FNO4S — CID 35525454

IUPAC(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide
SMILESCC[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22Cl2FNO4S/c1-2-19(29-20-6-4-3-5-18(20)24)21(26)25(16-9-10-30(27,28)13-16)12-14-7-8-15(22)11-17(14)23/h3-8,11,16,19H,2,9-10,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyXLCSMKBYLYJVDL-QFBILLFUSA-N
MW474.38 g/mol
LogP4.51
Rot. Bonds7

About (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide

(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide (PubChem CID 35525454) has the molecular formula C21H22Cl2FNO4S and a molecular weight of 474.38 g/mol. Its IUPAC name is (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide.

Molecular Properties

Compound Name(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide
PubChem CID35525454
Molecular FormulaC21H22Cl2FNO4S
Molecular Weight474.38 g/mol
Exact Mass473.06
IUPAC Name(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide
SMILESCC[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22Cl2FNO4S/c1-2-19(29-20-6-4-3-5-18(20)24)21(26)25(16-9-10-30(27,28)13-16)12-14-7-8-15(22)11-17(14)23/h3-8,11,16,19H,2,9-10,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyXLCSMKBYLYJVDL-QFBILLFUSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
2-(2-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128910
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)naphthalene-1-carboxamide
CID 17014011
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 4526719
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 18879923
2-(2-fluorophenoxy)-N-(1-imino-1-oxothiolan-3-yl)-N-methylbutanamide
CID 138018399
2-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128410
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 45132732

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide?
The IUPAC name of (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide (CID 35525454) is (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide.
What is the SMILES notation for (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide?
The canonical SMILES for (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide is CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide?
The InChIKey is XLCSMKBYLYJVDL-QFBILLFUSA-N. The full InChI is InChI=1S/C21H22Cl2FNO4S/c1-2-19(29-20-6-4-3-5-18(20)24)21(26)25(16-9-10-30(27,28)13-16)12-14-7-8-15(22)11-17(14)23/h3-8,11,16,19H,2,9-10,12-13H2,1H3/t16-,19+/m0/s1.
What are the key properties of (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide?
(2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide has a molecular weight of 474.38 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)butanamide is sourced from PubChem (CID 35525454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).