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

C17H16BrN3O7S — CID 46788858

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C17H16BrN3O7S/c1-11-2-5-13(6-3-11)29(26,27)19-9-17(23)28-10-16(22)20-15-7-4-12(21(24)25)8-14(15)18/h2-8,19H,9-10H2,1H3,(H,20,22)
InChIKeySKVKMKBTDBPZQD-UHFFFAOYSA-N
MW486.30 g/mol
LogP2.13
Rot. Bonds8

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

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 46788858) has the molecular formula C17H16BrN3O7S and a molecular weight of 486.30 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID46788858
Molecular FormulaC17H16BrN3O7S
Molecular Weight486.30 g/mol
Exact Mass484.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C17H16BrN3O7S/c1-11-2-5-13(6-3-11)29(26,27)19-9-17(23)28-10-16(22)20-15-7-4-12(21(24)25)8-14(15)18/h2-8,19H,9-10H2,1H3,(H,20,22)
InChIKeySKVKMKBTDBPZQD-UHFFFAOYSA-N
XLogP2.13
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 52.13
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'}

Analyze [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 29200606
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3572885
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 4831028
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4072962
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882090
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882093
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8924831
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596101

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 46788858) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is SKVKMKBTDBPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O7S/c1-11-2-5-13(6-3-11)29(26,27)19-9-17(23)28-10-16(22)20-15-7-4-12(21(24)25)8-14(15)18/h2-8,19H,9-10H2,1H3,(H,20,22).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 486.30 g/mol, XLogP of 2.13, 8 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-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 46788858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).