N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide

C22H21N5O2S — CID 87304183

IUPACN,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(-c2ccc3ncc(/C=N/N(C)S(=O)(=O)c4ccccc4C)n3c2)cn1
InChIInChI=1S/C22H21N5O2S/c1-16-6-4-5-7-21(16)30(28,29)26(3)25-14-20-13-24-22-11-10-19(15-27(20)22)18-9-8-17(2)23-12-18/h4-15H,1-3H3/b25-14+
InChIKeyJPBTUCXGINABEO-AFUMVMLFSA-N
MW419.51 g/mol
LogP3.67
Rot. Bonds5

About N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide

N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide (PubChem CID 87304183) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
PubChem CID87304183
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(-c2ccc3ncc(/C=N/N(C)S(=O)(=O)c4ccccc4C)n3c2)cn1
InChIInChI=1S/C22H21N5O2S/c1-16-6-4-5-7-21(16)30(28,29)26(3)25-14-20-13-24-22-11-10-19(15-27(20)22)18-9-8-17(2)23-12-18/h4-15H,1-3H3/b25-14+
InChIKeyJPBTUCXGINABEO-AFUMVMLFSA-N
XLogP3.67
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide (CID 87304183) is N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide is Cc1ccc(-c2ccc3ncc(/C=N/N(C)S(=O)(=O)c4ccccc4C)n3c2)cn1.
What is the InChIKey of N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
The InChIKey is JPBTUCXGINABEO-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-16-6-4-5-7-21(16)30(28,29)26(3)25-14-20-13-24-22-11-10-19(15-27(20)22)18-9-8-17(2)23-12-18/h4-15H,1-3H3/b25-14+.
What are the key properties of N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide?
N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 87304183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).