[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite

C15H15N3O7S — CID 20687264

IUPAC[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite
SMILESCC(=O)Nc1ccc(C(O)COS(=O)Oc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C15H15N3O7S/c1-10(19)17-15-7-2-11(8-16-15)14(20)9-24-26(23)25-13-5-3-12(4-6-13)18(21)22/h2-8,14,20H,9H2,1H3,(H,16,17,19)
InChIKeyZJBZDENJJSZELQ-UHFFFAOYSA-N
MW381.37 g/mol
LogP1.66
Rot. Bonds8

About [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite

[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite (PubChem CID 20687264) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite.

Molecular Properties

Compound Name[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite
PubChem CID20687264
Molecular FormulaC15H15N3O7S
Molecular Weight381.37 g/mol
Exact Mass381.06
IUPAC Name[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite
SMILESCC(=O)Nc1ccc(C(O)COS(=O)Oc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C15H15N3O7S/c1-10(19)17-15-7-2-11(8-16-15)14(20)9-24-26(23)25-13-5-3-12(4-6-13)18(21)22/h2-8,14,20H,9H2,1H3,(H,16,17,19)
InChIKeyZJBZDENJJSZELQ-UHFFFAOYSA-N
XLogP1.66
TPSA140.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
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'}

Analyze [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
N-[5-(1-methoxyethyl)-2-pyridinyl]acetamide
CID 163950546
2-(4-chloro-3-methylphenoxy)-N-(5-nitro-2-pyridinyl)acetamide
CID 4047149
3,5-dimethoxy-N-(5-nitro-2-pyridinyl)benzamide
CID 2862603
2-[4-[2-[[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 23295221
N-(5-nitro-2-pyridinyl)adamantane-1-carboxamide
CID 4163230
N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-(5-nitro-2-pyridinyl)-2,2-diphenylacetamide
CID 2867447
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335

Frequently Asked Questions

What is the IUPAC name of [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite?
The IUPAC name of [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite (CID 20687264) is [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite.
What is the SMILES notation for [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite?
The canonical SMILES for [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite is CC(=O)Nc1ccc(C(O)COS(=O)Oc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite?
The InChIKey is ZJBZDENJJSZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S/c1-10(19)17-15-7-2-11(8-16-15)14(20)9-24-26(23)25-13-5-3-12(4-6-13)18(21)22/h2-8,14,20H,9H2,1H3,(H,16,17,19).
What are the key properties of [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite?
[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite has a molecular weight of 381.37 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl] (4-nitrophenyl) sulfite is sourced from PubChem (CID 20687264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).