2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid

C15H19BrClNO6S — CID 108755226

IUPAC2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C(C)Oc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C15H19BrClNO6S/c1-3-25(22,23)7-6-12(15(20)21)18-14(19)9(2)24-13-5-4-10(17)8-11(13)16/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWQQBJVSNOQBCCJ-UHFFFAOYSA-N
MW456.74 g/mol
LogP2.26
Rot. Bonds9

About 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid

2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid (PubChem CID 108755226) has the molecular formula C15H19BrClNO6S and a molecular weight of 456.74 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid
PubChem CID108755226
Molecular FormulaC15H19BrClNO6S
Molecular Weight456.74 g/mol
Exact Mass454.98
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C(C)Oc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C15H19BrClNO6S/c1-3-25(22,23)7-6-12(15(20)21)18-14(19)9(2)24-13-5-4-10(17)8-11(13)16/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWQQBJVSNOQBCCJ-UHFFFAOYSA-N
XLogP2.26
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromo-4-chlorophenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283555
N'-[2-(2-bromo-4-chlorophenoxy)propanoyl]butanehydrazide
CID 17340339
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755232
methyl 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoate
CID 60727143
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81065118
2-(2-bromo-4-chlorophenoxy)-N-[4-(propanoylamino)phenyl]propanamide
CID 17204918
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
2-(2-bromo-4-chlorophenoxy)-N-(3-butoxypropyl)propanamide
CID 55542671
N-[4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]phenyl]butanamide
CID 17202540

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid (CID 108755226) is 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)C(C)Oc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid?
The InChIKey is WQQBJVSNOQBCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO6S/c1-3-25(22,23)7-6-12(15(20)21)18-14(19)9(2)24-13-5-4-10(17)8-11(13)16/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid?
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid has a molecular weight of 456.74 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).