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

C37H48N4O8S — CID 6670695

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

N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 6670695) has the molecular formula C37H48N4O8S and a molecular weight of 708.88 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-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-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• PubChem CID: 6670695
• Molecular Formula: C37H48N4O8S
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.32
• IUPAC Name: N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1
• InChI: InChI=1S/C37H48N4O8S/c1-27(43)41-26-33(32-8-4-5-9-34(32)41)28-24-35(37(44)39-18-14-29(15-19-39)38-16-6-3-7-17-38)49-36(25-28)48-23-21-40(20-22-42)50(45,46)31-12-10-30(47-2)11-13-31/h4-5,8-13,24,26,28-29,36,42H,3,6-7,14-23,25H2,1-2H3/t28-,36+/m1/s1
• InChIKey: NDDOIMMTIUNKII-OCKRADGESA-N
• XLogP: 4.20
• TPSA: 130.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-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-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 6670695) is N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-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-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-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-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1.

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

The InChIKey is NDDOIMMTIUNKII-OCKRADGESA-N. The full InChI is InChI=1S/C37H48N4O8S/c1-27(43)41-26-33(32-8-4-5-9-34(32)41)28-24-35(37(44)39-18-14-29(15-19-39)38-16-6-3-7-17-38)49-36(25-28)48-23-21-40(20-22-42)50(45,46)31-12-10-30(47-2)11-13-31/h4-5,8-13,24,26,28-29,36,42H,3,6-7,14-23,25H2,1-2H3/t28-,36+/m1/s1.

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

N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 708.88 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,4S)-4-(1-acetylindol-3-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 6670695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).