2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide

C20H22Cl2N4O2S — CID 56683245

IUPAC2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N4O2S/c21-16-10-5-11-17(22)18(16)29(27,28)23-13-15-9-6-12-26-19(24-25-20(15)26)14-7-3-1-2-4-8-14/h5-6,9-12,14,23H,1-4,7-8,13H2
InChIKeyTZXDAEBNHNIOHN-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.95
Rot. Bonds5

About 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide

2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide (PubChem CID 56683245) has the molecular formula C20H22Cl2N4O2S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide
PubChem CID56683245
Molecular FormulaC20H22Cl2N4O2S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N4O2S/c21-16-10-5-11-17(22)18(16)29(27,28)23-13-15-9-6-12-26-19(24-25-20(15)26)14-7-3-1-2-4-8-14/h5-6,9-12,14,23H,1-4,7-8,13H2
InChIKeyTZXDAEBNHNIOHN-UHFFFAOYSA-N
XLogP4.95
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide (CID 56683245) is 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1cccn2c(C3CCCCCC3)nnc12)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide?
The InChIKey is TZXDAEBNHNIOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2S/c21-16-10-5-11-17(22)18(16)29(27,28)23-13-15-9-6-12-26-19(24-25-20(15)26)14-7-3-1-2-4-8-14/h5-6,9-12,14,23H,1-4,7-8,13H2.
What are the key properties of 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide?
2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 56683245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).