4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C27H33N3O6S — CID 46891522

IUPAC4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C27H33N3O6S/c31-25(30-16-9-20-3-1-2-4-22(20)19-30)21-10-14-29(15-11-21)23-5-7-24(8-6-23)37(34,35)27(26(32)28-33)12-17-36-18-13-27/h1-8,21,33H,9-19H2,(H,28,32)
InChIKeyISXZSJVTKFNYSR-UHFFFAOYSA-N
MW527.64 g/mol
LogP2.32
Rot. Bonds5

About 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46891522) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID46891522
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Name4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C27H33N3O6S/c31-25(30-16-9-20-3-1-2-4-22(20)19-30)21-10-14-29(15-11-21)23-5-7-24(8-6-23)37(34,35)27(26(32)28-33)12-17-36-18-13-27/h1-8,21,33H,9-19H2,(H,28,32)
InChIKeyISXZSJVTKFNYSR-UHFFFAOYSA-N
XLogP2.32
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-hydroxy-4-(4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide
CID 46871738
4-(4-(4-(4-chlorophenyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 46891256
N-hydroxy-4-(4-(4-phenylpiperazin-1-yl)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide
CID 18616892
4-(4-(4-(4-(2,3-dimethylphenyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 22485248
N-hydroxy-4-(4-(4-phenylpiperidin-1-yl)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide
CID 22485263
1-cyclopropyl-4-(4-(4-(4-(2,3-dimethylphenyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 22485381
N-benzyl-1-(4-(1-cyclopropyl-4-(hydroxycarbamoyl)piperidin-4-ylsulfonyl)phenyl)-N-methylpiperidine-4-carboxamide
CID 22707833
4-(4-(4-(4-(2,3-dimethylphenyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 46871741
4-(4-(4-(4-(2-(dimethylamino)ethyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 46890762
4-(4-(4-(4-(2-fluorophenyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 46890763
4-(4-(4-(4-(4-fluorophenyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 46890765
4-(4-(4-(4-(4-acetylphenyl)piperazine-1-carbonyl)piperidin-1-yl)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 46890766

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46891522) is 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is ISXZSJVTKFNYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c31-25(30-16-9-20-3-1-2-4-22(20)19-30)21-10-14-29(15-11-21)23-5-7-24(8-6-23)37(34,35)27(26(32)28-33)12-17-36-18-13-27/h1-8,21,33H,9-19H2,(H,28,32).
What are the key properties of 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 527.64 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46891522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).