[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate

C25H21BrClN3O6S — CID 166353668

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21BrClN3O6S/c1-15-11-17(26)4-9-20(15)28-23(31)13-29(2)24(32)14-36-25(33)16-3-10-22(21(12-16)30(34)35)37-19-7-5-18(27)6-8-19/h3-12H,13-14H2,1-2H3,(H,28,31)
InChIKeyCLKTWMCAMIDYFO-UHFFFAOYSA-N
MW606.88 g/mol
LogP5.72
Rot. Bonds9

About [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 166353668) has the molecular formula C25H21BrClN3O6S and a molecular weight of 606.88 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
PubChem CID166353668
Molecular FormulaC25H21BrClN3O6S
Molecular Weight606.88 g/mol
Exact Mass605.00
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21BrClN3O6S/c1-15-11-17(26)4-9-20(15)28-23(31)13-29(2)24(32)14-36-25(33)16-3-10-22(21(12-16)30(34)35)37-19-7-5-18(27)6-8-19/h3-12H,13-14H2,1-2H3,(H,28,31)
InChIKeyCLKTWMCAMIDYFO-UHFFFAOYSA-N
XLogP5.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 27761598
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26678347
N-(4-bromo-2-methylphenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 55403286
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386888
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
CID 55332635
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891186
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate (CID 166353668) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is CLKTWMCAMIDYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O6S/c1-15-11-17(26)4-9-20(15)28-23(31)13-29(2)24(32)14-36-25(33)16-3-10-22(21(12-16)30(34)35)37-19-7-5-18(27)6-8-19/h3-12H,13-14H2,1-2H3,(H,28,31).
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 606.88 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 166353668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).