N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide

C26H27N7O5S2 — CID 136740257

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3cc(S(=O)(=O)N4CCCCC4)c4cccnc4c3O)cc2)n1
InChIInChI=1S/C26H27N7O5S2/c1-17-15-18(2)29-26(28-17)32-39(35,36)20-10-8-19(9-11-20)30-31-22-16-23(21-7-6-12-27-24(21)25(22)34)40(37,38)33-13-4-3-5-14-33/h6-12,15-16,34H,3-5,13-14H2,1-2H3,(H,28,29,32)/b31-30+
InChIKeySYGIWOYQKMAJKC-NVQSTNCTSA-N
MW581.68 g/mol
LogP4.74
Rot. Bonds7

About N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide (PubChem CID 136740257) has the molecular formula C26H27N7O5S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide
PubChem CID136740257
Molecular FormulaC26H27N7O5S2
Molecular Weight581.68 g/mol
Exact Mass581.15
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3cc(S(=O)(=O)N4CCCCC4)c4cccnc4c3O)cc2)n1
InChIInChI=1S/C26H27N7O5S2/c1-17-15-18(2)29-26(28-17)32-39(35,36)20-10-8-19(9-11-20)30-31-22-16-23(21-7-6-12-27-24(21)25(22)34)40(37,38)33-13-4-3-5-14-33/h6-12,15-16,34H,3-5,13-14H2,1-2H3,(H,28,29,32)/b31-30+
InChIKeySYGIWOYQKMAJKC-NVQSTNCTSA-N
XLogP4.74
TPSA167.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(8-hydroxy-5-morpholin-4-ylsulfonylquinolin-7-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136740263
4-[(8-hydroxy-5-morpholin-4-ylsulfonylquinolin-7-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 136740266
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(ethylamino)phenyl]diazenyl]benzenesulfonamide
CID 71495448
3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 46771079
CID 135788850
CID 135788850
N-(4,6-dimethylpyrimidin-2-yl)-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide
CID 4626550
2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
CID 4981250
2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
CID 3360949
4,6-dimethyl-N-[(Z)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethylideneamino]pyrimidin-2-amine
CID 40882052
N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methoxyquinoline-5-sulfonamide
CID 167755588
8-tert-butyl-5-piperidin-1-ylsulfonylquinoline;methane
CID 159706834
8-piperidin-1-ylsulfonylquinoline
CID 768759

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide (CID 136740257) is N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3cc(S(=O)(=O)N4CCCCC4)c4cccnc4c3O)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide?
The InChIKey is SYGIWOYQKMAJKC-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H27N7O5S2/c1-17-15-18(2)29-26(28-17)32-39(35,36)20-10-8-19(9-11-20)30-31-22-16-23(21-7-6-12-27-24(21)25(22)34)40(37,38)33-13-4-3-5-14-33/h6-12,15-16,34H,3-5,13-14H2,1-2H3,(H,28,29,32)/b31-30+.
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide has a molecular weight of 581.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[(8-hydroxy-5-piperidin-1-ylsulfonylquinolin-7-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 136740257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).