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

C17H16N2O7S — CID 2620453

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)16(20)11-26-17(21)12-8-9-15(27(2,24)25)14(10-12)19(22)23/h3-10H,11H2,1-2H3
InChIKeyAWWTZLBXPDMQCU-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.82
Rot. Bonds6

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

[2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620453) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620453
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)16(20)11-26-17(21)12-8-9-15(27(2,24)25)14(10-12)19(22)23/h3-10H,11H2,1-2H3
InChIKeyAWWTZLBXPDMQCU-UHFFFAOYSA-N
XLogP1.82
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620453) is [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is AWWTZLBXPDMQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)16(20)11-26-17(21)12-8-9-15(27(2,24)25)14(10-12)19(22)23/h3-10H,11H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 392.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).