2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H15BrClNO3S — CID 105353955

IUPAC2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H15BrClNO3S/c1-7(2)12(13(18)19)20-6-11(17)16-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVIFRIRUHJGZBMI-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353955) has the molecular formula C13H15BrClNO3S and a molecular weight of 380.69 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353955
Molecular FormulaC13H15BrClNO3S
Molecular Weight380.69 g/mol
Exact Mass378.96
IUPAC Name2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H15BrClNO3S/c1-7(2)12(13(18)19)20-6-11(17)16-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVIFRIRUHJGZBMI-UHFFFAOYSA-N
XLogP3.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353894
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
N-(4-bromo-2-chlorophenyl)-2-tert-butylsulfanylacetamide
CID 78780727
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353461
2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354025
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-chlorophenyl]acetamide
CID 4844789
3-amino-N-(4-bromo-2-chlorophenyl)-3-methylbutanamide
CID 64684964
N-(4-bromo-2-chlorophenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47263024
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353955) is 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is VIFRIRUHJGZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3S/c1-7(2)12(13(18)19)20-6-11(17)16-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 380.69 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).