methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate

C15H13BrN2O6S — CID 50890942

IUPACmethyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O6S/c1-24-15(19)10-17(12-6-4-5-11(16)9-12)25(22,23)14-8-3-2-7-13(14)18(20)21/h2-9H,10H2,1H3
InChIKeyFMPQLTLJLWTGOV-UHFFFAOYSA-N
MW429.25 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate

methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50890942) has the molecular formula C15H13BrN2O6S and a molecular weight of 429.25 g/mol. Its IUPAC name is methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
PubChem CID50890942
Molecular FormulaC15H13BrN2O6S
Molecular Weight429.25 g/mol
Exact Mass427.97
IUPAC Namemethyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN2O6S/c1-24-15(19)10-17(12-6-4-5-11(16)9-12)25(22,23)14-8-3-2-7-13(14)18(20)21/h2-9H,10H2,1H3
InChIKeyFMPQLTLJLWTGOV-UHFFFAOYSA-N
XLogP2.73
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 4666294
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889940
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 124525683
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
N-(2,6-difluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2209477
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
N-(3-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1318812
N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1320235

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate (CID 50890942) is methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate is COC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is FMPQLTLJLWTGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6S/c1-24-15(19)10-17(12-6-4-5-11(16)9-12)25(22,23)14-8-3-2-7-13(14)18(20)21/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate?
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 429.25 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50890942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).