[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

C17H14BrCl2N3O7S — CID 4831028

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H14BrCl2N3O7S/c18-11-8-10(23(26)27)4-5-14(11)22-15(24)9-30-16(25)6-7-21-31(28,29)17-12(19)2-1-3-13(17)20/h1-5,8,21H,6-7,9H2,(H,22,24)
InChIKeyQJNWTFSRUCIDNQ-UHFFFAOYSA-N
MW555.19 g/mol
LogP3.51
Rot. Bonds9

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 4831028) has the molecular formula C17H14BrCl2N3O7S and a molecular weight of 555.19 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
PubChem CID4831028
Molecular FormulaC17H14BrCl2N3O7S
Molecular Weight555.19 g/mol
Exact Mass552.91
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H14BrCl2N3O7S/c18-11-8-10(23(26)27)4-5-14(11)22-15(24)9-30-16(25)6-7-21-31(28,29)17-12(19)2-1-3-13(17)20/h1-5,8,21H,6-7,9H2,(H,22,24)
InChIKeyQJNWTFSRUCIDNQ-UHFFFAOYSA-N
XLogP3.51
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.19
LogP ≤ 53.51
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-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 29200606
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 6513646
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
N-(2,3-dichlorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192926
[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] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (CID 4831028) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is QJNWTFSRUCIDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2N3O7S/c18-11-8-10(23(26)27)4-5-14(11)22-15(24)9-30-16(25)6-7-21-31(28,29)17-12(19)2-1-3-13(17)20/h1-5,8,21H,6-7,9H2,(H,22,24).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 555.19 g/mol, XLogP of 3.51, 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] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4831028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).