3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide

C21H25ClN4O2S — CID 15953422

IUPAC3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1cccn2c(C3CCCCCC3)nnc12
InChIInChI=1S/C21H25ClN4O2S/c1-15-18(22)11-6-12-19(15)29(27,28)23-14-17-10-7-13-26-20(24-25-21(17)26)16-8-4-2-3-5-9-16/h6-7,10-13,16,23H,2-5,8-9,14H2,1H3
InChIKeyAXDAKXIGOPZSCM-UHFFFAOYSA-N
MW432.98 g/mol
LogP4.61
Rot. Bonds5

About 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide

3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 15953422) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID15953422
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCc1cccn2c(C3CCCCCC3)nnc12
InChIInChI=1S/C21H25ClN4O2S/c1-15-18(22)11-6-12-19(15)29(27,28)23-14-17-10-7-13-26-20(24-25-21(17)26)16-8-4-2-3-5-9-16/h6-7,10-13,16,23H,2-5,8-9,14H2,1H3
InChIKeyAXDAKXIGOPZSCM-UHFFFAOYSA-N
XLogP4.61
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide (CID 15953422) is 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCc1cccn2c(C3CCCCCC3)nnc12.
What is the InChIKey of 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is AXDAKXIGOPZSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-15-18(22)11-6-12-19(15)29(27,28)23-14-17-10-7-13-26-20(24-25-21(17)26)16-8-4-2-3-5-9-16/h6-7,10-13,16,23H,2-5,8-9,14H2,1H3.
What are the key properties of 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide?
3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 432.98 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-cycloheptyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 15953422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).