[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide

C8H13N3O2S — CID 23600642

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide
SMILESC[N-]S(=O)(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C8H13N3O2S/c1-9-14(12,13)11-6-4-8(5-7-11)10(2)3/h4-7H,1-3H3
InChIKeyRIYJIOHBNWRXSN-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.14
Rot. Bonds3

About [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide

[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide (PubChem CID 23600642) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide
PubChem CID23600642
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide
SMILESC[N-]S(=O)(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C8H13N3O2S/c1-9-14(12,13)11-6-4-8(5-7-11)10(2)3/h4-7H,1-3H3
InChIKeyRIYJIOHBNWRXSN-UHFFFAOYSA-N
XLogP0.14
TPSA55.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-ethoxymethanimidate
CID 140653375
[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
CID 3351197
1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 54583536
1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
CID 162786667
[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 10882126
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide (CID 23600642) is [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide is C[N-]S(=O)(=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide?
The InChIKey is RIYJIOHBNWRXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-9-14(12,13)11-6-4-8(5-7-11)10(2)3/h4-7H,1-3H3.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide?
[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide has a molecular weight of 215.28 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-methylazanide is sourced from PubChem (CID 23600642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).