5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole

C24H31N9O4S2 — CID 170649795

IUPAC5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
SMILESC[C@@H](Nc1ccc(NS(=O)(=O)S(=O)(=O)N(C)C)c(Nc2ccc3n[nH]nc3c2)n1)[C@H](c1ccccc1)N(C)C
InChIInChI=1S/C24H31N9O4S2/c1-16(23(32(2)3)17-9-7-6-8-10-17)25-22-14-13-20(30-38(34,35)39(36,37)33(4)5)24(27-22)26-18-11-12-19-21(15-18)29-31-28-19/h6-16,23,30H,1-5H3,(H2,25,26,27)(H,28,29,31)/t16-,23-/m1/s1
InChIKeyHTBAYQZUEJUPMQ-WAIKUNEKSA-N
MW573.71 g/mol
LogP2.75
Rot. Bonds11

About 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole

5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole (PubChem CID 170649795) has the molecular formula C24H31N9O4S2 and a molecular weight of 573.71 g/mol. Its IUPAC name is 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole.

Molecular Properties

Compound Name5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
PubChem CID170649795
Molecular FormulaC24H31N9O4S2
Molecular Weight573.71 g/mol
Exact Mass573.19
IUPAC Name5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole
SMILESC[C@@H](Nc1ccc(NS(=O)(=O)S(=O)(=O)N(C)C)c(Nc2ccc3n[nH]nc3c2)n1)[C@H](c1ccccc1)N(C)C
InChIInChI=1S/C24H31N9O4S2/c1-16(23(32(2)3)17-9-7-6-8-10-17)25-22-14-13-20(30-38(34,35)39(36,37)33(4)5)24(27-22)26-18-11-12-19-21(15-18)29-31-28-19/h6-16,23,30H,1-5H3,(H2,25,26,27)(H,28,29,31)/t16-,23-/m1/s1
InChIKeyHTBAYQZUEJUPMQ-WAIKUNEKSA-N
XLogP2.75
TPSA165.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
The IUPAC name of 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole (CID 170649795) is 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole.
What is the SMILES notation for 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
The canonical SMILES for 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole is C[C@@H](Nc1ccc(NS(=O)(=O)S(=O)(=O)N(C)C)c(Nc2ccc3n[nH]nc3c2)n1)[C@H](c1ccccc1)N(C)C.
What is the InChIKey of 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
The InChIKey is HTBAYQZUEJUPMQ-WAIKUNEKSA-N. The full InChI is InChI=1S/C24H31N9O4S2/c1-16(23(32(2)3)17-9-7-6-8-10-17)25-22-14-13-20(30-38(34,35)39(36,37)33(4)5)24(27-22)26-18-11-12-19-21(15-18)29-31-28-19/h6-16,23,30H,1-5H3,(H2,25,26,27)(H,28,29,31)/t16-,23-/m1/s1.
What are the key properties of 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole?
5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole has a molecular weight of 573.71 g/mol, XLogP of 2.75, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(1S,2R)-1-(dimethylamino)-1-phenylpropan-2-yl]amino]-3-(dimethylsulfamoylsulfonylamino)-2-pyridinyl]amino]-2H-benzotriazole is sourced from PubChem (CID 170649795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).