N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C19H20N6O2S2 — CID 53010984

IUPACN-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCc1nc2cccnc2n1C1CCCCC1)c1cccc2nsnc12
InChIInChI=1S/C19H20N6O2S2/c26-29(27,16-10-4-8-14-18(16)24-28-23-14)21-12-17-22-15-9-5-11-20-19(15)25(17)13-6-2-1-3-7-13/h4-5,8-11,13,21H,1-3,6-7,12H2
InChIKeyCHCFFUOJYREJRU-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.42
Rot. Bonds5

About N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 53010984) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID53010984
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC NameN-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCc1nc2cccnc2n1C1CCCCC1)c1cccc2nsnc12
InChIInChI=1S/C19H20N6O2S2/c26-29(27,16-10-4-8-14-18(16)24-28-23-14)21-12-17-22-15-9-5-11-20-19(15)25(17)13-6-2-1-3-7-13/h4-5,8-11,13,21H,1-3,6-7,12H2
InChIKeyCHCFFUOJYREJRU-UHFFFAOYSA-N
XLogP3.42
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 53010984) is N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCc1nc2cccnc2n1C1CCCCC1)c1cccc2nsnc12.
What is the InChIKey of N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is CHCFFUOJYREJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c26-29(27,16-10-4-8-14-18(16)24-28-23-14)21-12-17-22-15-9-5-11-20-19(15)25(17)13-6-2-1-3-7-13/h4-5,8-11,13,21H,1-3,6-7,12H2.
What are the key properties of N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 428.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 53010984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).