[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C18H16BrN3O7S — CID 29200606

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H16BrN3O7S/c19-15-10-14(22(25)26)6-7-16(15)21-17(23)12-29-18(24)11-20-30(27,28)9-8-13-4-2-1-3-5-13/h1-10,20H,11-12H2,(H,21,23)/b9-8+
InChIKeyJPPCXIMRIDFBFT-CMDGGOBGSA-N
MW498.31 g/mol
LogP2.43
Rot. Bonds9

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 29200606) has the molecular formula C18H16BrN3O7S and a molecular weight of 498.31 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID29200606
Molecular FormulaC18H16BrN3O7S
Molecular Weight498.31 g/mol
Exact Mass496.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H16BrN3O7S/c19-15-10-14(22(25)26)6-7-16(15)21-17(23)12-29-18(24)11-20-30(27,28)9-8-13-4-2-1-3-5-13/h1-10,20H,11-12H2,(H,21,23)/b9-8+
InChIKeyJPPCXIMRIDFBFT-CMDGGOBGSA-N
XLogP2.43
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46788858
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 3286515
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8892232
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 4831028
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 42460546
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 29200606) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is JPPCXIMRIDFBFT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16BrN3O7S/c19-15-10-14(22(25)26)6-7-16(15)21-17(23)12-29-18(24)11-20-30(27,28)9-8-13-4-2-1-3-5-13/h1-10,20H,11-12H2,(H,21,23)/b9-8+.
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 498.31 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 29200606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).