N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C30H36N2O7S — CID 23760538

About N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 23760538) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• PubChem CID: 23760538
• Molecular Formula: C30H36N2O7S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.22
• IUPAC Name: N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• SMILES: C#Cc1ccc([C@@H]2C=C(C(=O)N3CCCCC3)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C30H36N2O7S/c1-3-23-7-9-24(10-8-23)25-21-28(30(34)31-15-5-4-6-16-31)39-29(22-25)38-20-18-32(17-19-33)40(35,36)27-13-11-26(37-2)12-14-27/h1,7-14,21,25,29,33H,4-6,15-20,22H2,2H3/t25-,29+/m1/s1
• InChIKey: YWAWKWSBOMPKBA-IRPSRAIASA-N
• XLogP: 3.10
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 23760538) is N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is C#Cc1ccc([C@@H]2C=C(C(=O)N3CCCCC3)O[C@H](OCCN(CCO)S(=O)(=O)c3ccc(OC)cc3)C2)cc1.

What is the InChIKey of N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The InChIKey is YWAWKWSBOMPKBA-IRPSRAIASA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-3-23-7-9-24(10-8-23)25-21-28(30(34)31-15-5-4-6-16-31)39-29(22-25)38-20-18-32(17-19-33)40(35,36)27-13-11-26(37-2)12-14-27/h1,7-14,21,25,29,33H,4-6,15-20,22H2,2H3/t25-,29+/m1/s1.

What are the key properties of N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 568.69 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,4S)-4-(4-ethynylphenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23760538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).