[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C20H23BrN2O6S — CID 46794676

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H23BrN2O6S/c1-3-28-17-8-10-18(11-9-17)30(26,27)22-13-12-19(24)29-14(2)20(25)23-16-6-4-15(21)5-7-16/h4-11,14,22H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyJXAGVQZQJUNLFT-UHFFFAOYSA-N
MW499.38 g/mol
LogP3.09
Rot. Bonds10

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 46794676) has the molecular formula C20H23BrN2O6S and a molecular weight of 499.38 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID46794676
Molecular FormulaC20H23BrN2O6S
Molecular Weight499.38 g/mol
Exact Mass498.05
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H23BrN2O6S/c1-3-28-17-8-10-18(11-9-17)30(26,27)22-13-12-19(24)29-14(2)20(25)23-16-6-4-15(21)5-7-16/h4-11,14,22H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyJXAGVQZQJUNLFT-UHFFFAOYSA-N
XLogP3.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619042
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
CID 4961018
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 46794676) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is JXAGVQZQJUNLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O6S/c1-3-28-17-8-10-18(11-9-17)30(26,27)22-13-12-19(24)29-14(2)20(25)23-16-6-4-15(21)5-7-16/h4-11,14,22H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 499.38 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 46794676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).