1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide

C12H14N2O4S — CID 129073848

IUPAC1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide
SMILESO=S(=O)(NOCc1ccccc1)C1=CC=C[NH+]([O-])C1
InChIInChI=1S/C12H14N2O4S/c15-14-8-4-7-12(9-14)19(16,17)13-18-10-11-5-2-1-3-6-11/h1-8,13-14H,9-10H2
InChIKeyDPKAHUCCAWYGSJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP-0.17
Rot. Bonds5

About 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide

1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide (PubChem CID 129073848) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide
PubChem CID129073848
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide
SMILESO=S(=O)(NOCc1ccccc1)C1=CC=C[NH+]([O-])C1
InChIInChI=1S/C12H14N2O4S/c15-14-8-4-7-12(9-14)19(16,17)13-18-10-11-5-2-1-3-6-11/h1-8,13-14H,9-10H2
InChIKeyDPKAHUCCAWYGSJ-UHFFFAOYSA-N
XLogP-0.17
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide?
The IUPAC name of 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide (CID 129073848) is 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide?
The canonical SMILES for 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide is O=S(=O)(NOCc1ccccc1)C1=CC=C[NH+]([O-])C1.
What is the InChIKey of 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide?
The InChIKey is DPKAHUCCAWYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-14-8-4-7-12(9-14)19(16,17)13-18-10-11-5-2-1-3-6-11/h1-8,13-14H,9-10H2.
What are the key properties of 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide?
1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide has a molecular weight of 282.32 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-phenylmethoxy-1,2-dihydropyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 129073848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).