N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide

C13H13N3O4S — CID 118238251

IUPACN-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(S(C)(=O)=O)c[n+]([O-])c2)ccn1
InChIInChI=1S/C13H13N3O4S/c1-9(17)15-13-6-10(3-4-14-13)11-5-12(21(2,19)20)8-16(18)7-11/h3-8H,1-2H3,(H,14,15,17)
InChIKeyPCFHPNSIWKOJKS-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.74
Rot. Bonds3

About N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide

N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide (PubChem CID 118238251) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide
PubChem CID118238251
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(S(C)(=O)=O)c[n+]([O-])c2)ccn1
InChIInChI=1S/C13H13N3O4S/c1-9(17)15-13-6-10(3-4-14-13)11-5-12(21(2,19)20)8-16(18)7-11/h3-8H,1-2H3,(H,14,15,17)
InChIKeyPCFHPNSIWKOJKS-UHFFFAOYSA-N
XLogP0.74
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 4062849
CID 4062849
CID 2803820
CID 2803820
CID 9551178
CID 9551178
CID 11777232
CID 11777232
CID 47070356
CID 47070356
CID 974461
CID 974461
CID 1235786
CID 1235786
CID 3163424
CID 3163424
CID 3163451
CID 3163451
CID 3163456
CID 3163456
CID 22315084
CID 22315084
CID 118249009
CID 118249009

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide (CID 118238251) is N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(S(C)(=O)=O)c[n+]([O-])c2)ccn1.
What is the InChIKey of N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide?
The InChIKey is PCFHPNSIWKOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9(17)15-13-6-10(3-4-14-13)11-5-12(21(2,19)20)8-16(18)7-11/h3-8H,1-2H3,(H,14,15,17).
What are the key properties of N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide?
N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide has a molecular weight of 307.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 118238251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).