N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide

C13H11N3O2S — CID 156676151

IUPACN-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
SMILES[C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(C)cc2)nc1
InChIInChI=1S/C13H11N3O2S/c1-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14-2)9-15-13/h3-9H,1H3,(H,15,16)
InChIKeyMGFZEVACIRXAGF-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.74
Rot. Bonds3

About N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide

N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide (PubChem CID 156676151) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
PubChem CID156676151
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC NameN-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
SMILES[C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(C)cc2)nc1
InChIInChI=1S/C13H11N3O2S/c1-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14-2)9-15-13/h3-9H,1H3,(H,15,16)
InChIKeyMGFZEVACIRXAGF-UHFFFAOYSA-N
XLogP2.74
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-pyridinyl)-4-methylbenzenesulfonamide
CID 673877
N-(5-methyl-2-pyridinyl)-4-pyridin-4-ylbenzenesulfonamide
CID 110454365
4-bromo-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 669661
4-chloro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 759580
N-(5-acetyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 100923791
N-[5-(hydroxymethyl)-2-pyridinyl]-4-methylbenzenesulfonamide
CID 82343399
N-[5-(diethylamino)-2-pyridinyl]-4-methylbenzenesulfonamide
CID 113029747
4-(chloromethyl)-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 114279681
4-(bromomethyl)-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 65481784
6-hydrazinyl-N-(5-methyl-2-pyridinyl)pyridine-3-sulfonamide
CID 29054363
N-(5-amino-4-methyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 61293532
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
CID 22986806

Frequently Asked Questions

What is the IUPAC name of N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide (CID 156676151) is N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide is [C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(C)cc2)nc1.
What is the InChIKey of N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide?
The InChIKey is MGFZEVACIRXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14-2)9-15-13/h3-9H,1H3,(H,15,16).
What are the key properties of N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide?
N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide has a molecular weight of 273.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 156676151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).