N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide

C14H15N2O4S+ — CID 2242402

IUPACN-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide
SMILESCOc1ccc(C=NS(=O)(=O)c2ccc[nH+]c2)cc1OC
InChIInChI=1S/C14H14N2O4S/c1-19-13-6-5-11(8-14(13)20-2)9-16-21(17,18)12-4-3-7-15-10-12/h3-10H,1-2H3/p+1
InChIKeyYPKFNDWHULVGSZ-UHFFFAOYSA-O
MW307.35 g/mol
LogP1.33
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide

N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide (PubChem CID 2242402) has the molecular formula C14H15N2O4S+ and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide
PubChem CID2242402
Molecular FormulaC14H15N2O4S+
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC NameN-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide
SMILESCOc1ccc(C=NS(=O)(=O)c2ccc[nH+]c2)cc1OC
InChIInChI=1S/C14H14N2O4S/c1-19-13-6-5-11(8-14(13)20-2)9-16-21(17,18)12-4-3-7-15-10-12/h3-10H,1-2H3/p+1
InChIKeyYPKFNDWHULVGSZ-UHFFFAOYSA-O
XLogP1.33
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 110518910
(NZ)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]benzenesulfonamide
CID 110518689
(NZ)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]benzenesulfonamide
CID 110518789
(Z)-1-(3,4-dimethoxyphenyl)-N-methoxymethanimine
CID 5375403
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767
(NE)-N-[(3-methoxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 11558334
potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
CID 170554766
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509660
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide (CID 2242402) is N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide is COc1ccc(C=NS(=O)(=O)c2ccc[nH+]c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide?
The InChIKey is YPKFNDWHULVGSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2O4S/c1-19-13-6-5-11(8-14(13)20-2)9-16-21(17,18)12-4-3-7-15-10-12/h3-10H,1-2H3/p+1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide?
N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide has a molecular weight of 307.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 2242402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).