6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide

C9H14N4O6S — CID 94963662

IUPAC6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide
SMILESCOC(CNS(=O)(=O)c1cnc(N)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C9H14N4O6S/c1-18-8(19-2)5-12-20(16,17)6-3-7(13(14)15)9(10)11-4-6/h3-4,8,12H,5H2,1-2H3,(H2,10,11)
InChIKeyWTIOMQSNIRDFJA-UHFFFAOYSA-N
MW306.30 g/mol
LogP-0.53
Rot. Bonds7

About 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide

6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide (PubChem CID 94963662) has the molecular formula C9H14N4O6S and a molecular weight of 306.30 g/mol. Its IUPAC name is 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide.

Molecular Properties

Compound Name6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide
PubChem CID94963662
Molecular FormulaC9H14N4O6S
Molecular Weight306.30 g/mol
Exact Mass306.06
IUPAC Name6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide
SMILESCOC(CNS(=O)(=O)c1cnc(N)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C9H14N4O6S/c1-18-8(19-2)5-12-20(16,17)6-3-7(13(14)15)9(10)11-4-6/h3-4,8,12H,5H2,1-2H3,(H2,10,11)
InChIKeyWTIOMQSNIRDFJA-UHFFFAOYSA-N
XLogP-0.53
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide?
The IUPAC name of 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide (CID 94963662) is 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide.
What is the SMILES notation for 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide?
The canonical SMILES for 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide is COC(CNS(=O)(=O)c1cnc(N)c([N+](=O)[O-])c1)OC.
What is the InChIKey of 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide?
The InChIKey is WTIOMQSNIRDFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O6S/c1-18-8(19-2)5-12-20(16,17)6-3-7(13(14)15)9(10)11-4-6/h3-4,8,12H,5H2,1-2H3,(H2,10,11).
What are the key properties of 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide?
6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide has a molecular weight of 306.30 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,2-dimethoxyethyl)-5-nitropyridine-3-sulfonamide is sourced from PubChem (CID 94963662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).