5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole

C20H22N8O4S2 — CID 170649742

IUPAC5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
SMILESCN(C)S(=O)(=O)S(=O)(=O)Nc1ccc(NCc2ccccc2)nc1Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C20H22N8O4S2/c1-28(2)34(31,32)33(29,30)26-17-10-11-19(21-13-14-6-4-3-5-7-14)23-20(17)22-15-8-9-16-18(12-15)25-27-24-16/h3-12,26H,13H2,1-2H3,(H2,21,22,23)(H,24,25,27)
InChIKeyAURDDLBPHRBRIL-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.26
Rot. Bonds9

About 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole

5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole (PubChem CID 170649742) has the molecular formula C20H22N8O4S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole.

Molecular Properties

Compound Name5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
PubChem CID170649742
Molecular FormulaC20H22N8O4S2
Molecular Weight502.58 g/mol
Exact Mass502.12
IUPAC Name5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
SMILESCN(C)S(=O)(=O)S(=O)(=O)Nc1ccc(NCc2ccccc2)nc1Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C20H22N8O4S2/c1-28(2)34(31,32)33(29,30)26-17-10-11-19(21-13-14-6-4-3-5-7-14)23-20(17)22-15-8-9-16-18(12-15)25-27-24-16/h3-12,26H,13H2,1-2H3,(H2,21,22,23)(H,24,25,27)
InChIKeyAURDDLBPHRBRIL-UHFFFAOYSA-N
XLogP2.26
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
The IUPAC name of 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole (CID 170649742) is 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole.
What is the SMILES notation for 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
The canonical SMILES for 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole is CN(C)S(=O)(=O)S(=O)(=O)Nc1ccc(NCc2ccccc2)nc1Nc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
The InChIKey is AURDDLBPHRBRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O4S2/c1-28(2)34(31,32)33(29,30)26-17-10-11-19(21-13-14-6-4-3-5-7-14)23-20(17)22-15-8-9-16-18(12-15)25-27-24-16/h3-12,26H,13H2,1-2H3,(H2,21,22,23)(H,24,25,27).
What are the key properties of 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole has a molecular weight of 502.58 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(benzylamino)-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole is sourced from PubChem (CID 170649742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).