2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

C14H17BrClNO4S — CID 55542114

IUPAC2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrClNO4S/c1-9(21-12-4-3-10(16)7-11(12)15)13(18)17-14(2)5-6-22(19,20)8-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyPBPACGNLRZVORY-UHFFFAOYSA-N
MW410.72 g/mol
LogP2.56
Rot. Bonds4

About 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 55542114) has the molecular formula C14H17BrClNO4S and a molecular weight of 410.72 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
PubChem CID55542114
Molecular FormulaC14H17BrClNO4S
Molecular Weight410.72 g/mol
Exact Mass408.98
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrClNO4S/c1-9(21-12-4-3-10(16)7-11(12)15)13(18)17-14(2)5-6-22(19,20)8-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyPBPACGNLRZVORY-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-(2-bromo-4-chlorophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 42885093
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
2-(2-bromo-4-chlorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78957043
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)propanamide
CID 43080396

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (CID 55542114) is 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is CC(Oc1ccc(Cl)cc1Br)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is PBPACGNLRZVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4S/c1-9(21-12-4-3-10(16)7-11(12)15)13(18)17-14(2)5-6-22(19,20)8-14/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 410.72 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 55542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).