[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C18H15N3O7S — CID 55308525

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O7S/c1-29(26,27)16-8-7-13(11-15(16)21(24)25)18(23)28-12-17(22)20(10-9-19)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3
InChIKeyNBWRDNBDGHMGLD-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.71
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 55308525) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID55308525
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O7S/c1-29(26,27)16-8-7-13(11-15(16)21(24)25)18(23)28-12-17(22)20(10-9-19)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3
InChIKeyNBWRDNBDGHMGLD-UHFFFAOYSA-N
XLogP1.71
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 55308525) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is NBWRDNBDGHMGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7S/c1-29(26,27)16-8-7-13(11-15(16)21(24)25)18(23)28-12-17(22)20(10-9-19)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 417.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 55308525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).