3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride

C22H34Cl2N4O3S — CID 45261527

IUPAC3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
SMILESCN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C22H32N4O3S.2ClH/c1-26(21-7-3-2-4-8-21)30(28,29)25-20-11-9-18(10-12-20)13-15-24-17-22(27)19-6-5-14-23-16-19;;/h5-6,9-12,14,16,21-22,24-25,27H,2-4,7-8,13,15,17H2,1H3;2*1H/t22-;;/m0../s1
InChIKeyVQQXPDAHCUVGAO-IKXQUJFKSA-N
MW505.51 g/mol
LogP3.71
Rot. Bonds10

About 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride

3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride (PubChem CID 45261527) has the molecular formula C22H34Cl2N4O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
PubChem CID45261527
Molecular FormulaC22H34Cl2N4O3S
Molecular Weight505.51 g/mol
Exact Mass504.17
IUPAC Name3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride
SMILESCN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl
InChIInChI=1S/C22H32N4O3S.2ClH/c1-26(21-7-3-2-4-8-21)30(28,29)25-20-11-9-18(10-12-20)13-15-24-17-22(27)19-6-5-14-23-16-19;;/h5-6,9-12,14,16,21-22,24-25,27H,2-4,7-8,13,15,17H2,1H3;2*1H/t22-;;/m0../s1
InChIKeyVQQXPDAHCUVGAO-IKXQUJFKSA-N
XLogP3.71
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride 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 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
The IUPAC name of 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride (CID 45261527) is 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride is CN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1.Cl.Cl.
What is the InChIKey of 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
The InChIKey is VQQXPDAHCUVGAO-IKXQUJFKSA-N. The full InChI is InChI=1S/C22H32N4O3S.2ClH/c1-26(21-7-3-2-4-8-21)30(28,29)25-20-11-9-18(10-12-20)13-15-24-17-22(27)19-6-5-14-23-16-19;;/h5-6,9-12,14,16,21-22,24-25,27H,2-4,7-8,13,15,17H2,1H3;2*1H/t22-;;/m0../s1.
What are the key properties of 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride?
3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride has a molecular weight of 505.51 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[2-[4-[[cyclohexyl(methyl)sulfamoyl]amino]phenyl]ethylamino]-1-hydroxyethyl]pyridine;dihydrochloride is sourced from PubChem (CID 45261527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).