[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C17H15BrN2O5S — CID 42962937

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H15BrN2O5S/c18-14-10-12(20(23)24)6-7-15(14)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyJQWBDDIEYMFIPB-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.02
Rot. Bonds8

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 42962937) has the molecular formula C17H15BrN2O5S and a molecular weight of 439.29 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID42962937
Molecular FormulaC17H15BrN2O5S
Molecular Weight439.29 g/mol
Exact Mass437.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H15BrN2O5S/c18-14-10-12(20(23)24)6-7-15(14)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyJQWBDDIEYMFIPB-UHFFFAOYSA-N
XLogP4.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7972585
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 29200606
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 4831028

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 42962937) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is JQWBDDIEYMFIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5S/c18-14-10-12(20(23)24)6-7-15(14)19-16(21)11-25-17(22)8-9-26-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,21).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 439.29 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 42962937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).