N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide

C14H16N3O2S+ — CID 87278661

IUPACN-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1ccccc1)[n+]1cccc(C)c1
InChIInChI=1S/C14H16N3O2S/c1-12-7-6-10-17(11-12)13(2)15-16-20(18,19)14-8-4-3-5-9-14/h3-11,16H,1-2H3/q+1/b15-13-
InChIKeyOTOTZNOXZYKODI-SQFISAMPSA-N
MW290.37 g/mol
LogP1.44
Rot. Bonds3

About N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide

N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide (PubChem CID 87278661) has the molecular formula C14H16N3O2S+ and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide
PubChem CID87278661
Molecular FormulaC14H16N3O2S+
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC NameN-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1ccccc1)[n+]1cccc(C)c1
InChIInChI=1S/C14H16N3O2S/c1-12-7-6-10-17(11-12)13(2)15-16-20(18,19)14-8-4-3-5-9-14/h3-11,16H,1-2H3/q+1/b15-13-
InChIKeyOTOTZNOXZYKODI-SQFISAMPSA-N
XLogP1.44
TPSA62.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-oxobutan-2-ylideneamino]benzenesulfonamide
CID 6371801
N-[(Z)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]benzenesulfonamide
CID 136656380
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(E)-1-phenylpropan-2-ylideneamino]benzenesulfonamide
CID 6024273
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
N-[1-(4-phenylphenyl)ethylideneamino]benzenesulfonamide
CID 4640439
N-[(E)-1-cyclopropylethylideneamino]benzenesulfonamide
CID 6012000
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 135666045
N-[1-(4-bromophenyl)ethylideneamino]benzenesulfonamide
CID 5000888

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide (CID 87278661) is N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide is C/C(=N/NS(=O)(=O)c1ccccc1)[n+]1cccc(C)c1.
What is the InChIKey of N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is OTOTZNOXZYKODI-SQFISAMPSA-N. The full InChI is InChI=1S/C14H16N3O2S/c1-12-7-6-10-17(11-12)13(2)15-16-20(18,19)14-8-4-3-5-9-14/h3-11,16H,1-2H3/q+1/b15-13-.
What are the key properties of N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide?
N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 290.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-methylpyridin-1-ium-1-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 87278661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).