[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate

C25H23N3O7S — CID 4841464

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
SMILESCc1ccc(NC(=O)C(OC(=O)CNS(=O)(=O)C=Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H23N3O7S/c1-18-12-13-21(22(16-18)28(31)32)27-25(30)24(20-10-6-3-7-11-20)35-23(29)17-26-36(33,34)15-14-19-8-4-2-5-9-19/h2-16,24,26H,17H2,1H3,(H,27,30)
InChIKeyFOIBACWBTLMMSN-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.72
Rot. Bonds10

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate (PubChem CID 4841464) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
PubChem CID4841464
Molecular FormulaC25H23N3O7S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
SMILESCc1ccc(NC(=O)C(OC(=O)CNS(=O)(=O)C=Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H23N3O7S/c1-18-12-13-21(22(16-18)28(31)32)27-25(30)24(20-10-6-3-7-11-20)35-23(29)17-26-36(33,34)15-14-19-8-4-2-5-9-19/h2-16,24,26H,17H2,1H3,(H,27,30)
InChIKeyFOIBACWBTLMMSN-UHFFFAOYSA-N
XLogP3.72
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.72
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-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 42963726
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 42963766
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate (CID 4841464) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate is Cc1ccc(NC(=O)C(OC(=O)CNS(=O)(=O)C=Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate?
The InChIKey is FOIBACWBTLMMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7S/c1-18-12-13-21(22(16-18)28(31)32)27-25(30)24(20-10-6-3-7-11-20)35-23(29)17-26-36(33,34)15-14-19-8-4-2-5-9-19/h2-16,24,26H,17H2,1H3,(H,27,30).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate has a molecular weight of 509.54 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate is sourced from PubChem (CID 4841464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).