[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C18H16N2O8S — CID 2437398

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O8S/c1-11(21)12-4-3-5-14(8-12)19-17(22)10-28-18(23)13-6-7-16(29(2,26)27)15(9-13)20(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyUWRMWYZDQSRRCV-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.00
Rot. Bonds7

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

[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2437398) has the molecular formula C18H16N2O8S and a molecular weight of 420.40 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2437398
Molecular FormulaC18H16N2O8S
Molecular Weight420.40 g/mol
Exact Mass420.06
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O8S/c1-11(21)12-4-3-5-14(8-12)19-17(22)10-28-18(23)13-6-7-16(29(2,26)27)15(9-13)20(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyUWRMWYZDQSRRCV-UHFFFAOYSA-N
XLogP2.00
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2437398) is [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is UWRMWYZDQSRRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8S/c1-11(21)12-4-3-5-14(8-12)19-17(22)10-28-18(23)13-6-7-16(29(2,26)27)15(9-13)20(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 420.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2437398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).