2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate

C11H14N4O8S — CID 71415067

IUPAC2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(NCCOS(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O8S/c1-7(16)13-8-5-9(14(17)18)11(10(6-8)15(19)20)12-3-4-23-24(2,21)22/h5-6,12H,3-4H2,1-2H3,(H,13,16)
InChIKeyGPONUPPISLPPRZ-UHFFFAOYSA-N
MW362.32 g/mol
LogP0.85
Rot. Bonds8

About 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate

2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate (PubChem CID 71415067) has the molecular formula C11H14N4O8S and a molecular weight of 362.32 g/mol. Its IUPAC name is 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate
PubChem CID71415067
Molecular FormulaC11H14N4O8S
Molecular Weight362.32 g/mol
Exact Mass362.05
IUPAC Name2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(NCCOS(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O8S/c1-7(16)13-8-5-9(14(17)18)11(10(6-8)15(19)20)12-3-4-23-24(2,21)22/h5-6,12H,3-4H2,1-2H3,(H,13,16)
InChIKeyGPONUPPISLPPRZ-UHFFFAOYSA-N
XLogP0.85
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
CID 132593762
2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 143976081
N-(4-formyl-3-methoxy-5-nitrophenyl)acetamide
CID 141315408
3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium
CID 143022042
N-(3,5-ditert-butyl-4-nitrophenyl)acetamide
CID 56696333
N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide
CID 133286453
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
CID 87693575
N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2952108
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
2-(4-methylanilino)ethyl methanesulfonate
CID 90045939
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate?
The IUPAC name of 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate (CID 71415067) is 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate?
The canonical SMILES for 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate is CC(=O)Nc1cc([N+](=O)[O-])c(NCCOS(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate?
The InChIKey is GPONUPPISLPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O8S/c1-7(16)13-8-5-9(14(17)18)11(10(6-8)15(19)20)12-3-4-23-24(2,21)22/h5-6,12H,3-4H2,1-2H3,(H,13,16).
What are the key properties of 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate?
2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate has a molecular weight of 362.32 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-2,6-dinitroanilino)ethyl methanesulfonate is sourced from PubChem (CID 71415067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).