N-[2-[[(2S,4S)-4-(9H-fluoren-1-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C40H49N3O7S — CID 6670616

IUPACN-[2-[[(2S,4S)-4-(9H-fluoren-1-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cccc4c3Cc3ccccc3-4)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1
InChIInChI=1S/C40H49N3O7S/c1-48-32-12-14-33(15-13-32)51(46,47)43(22-24-44)23-25-49-39-28-30(35-10-7-11-36-34-9-4-3-8-29(34)26-37(35)36)27-38(50-39)40(45)42-20-16-31(17-21-42)41-18-5-2-6-19-41/h3-4,7-15,27,30-31,39,44H,2,5-6,16-26,28H2,1H3/t30-,39+/m1/s1
InChIKeyDBZLWLIKAYYIME-MFIBOOTFSA-N
MW715.91 g/mol
LogP5.16
Rot. Bonds12

About N-[2-[[(2S,4S)-4-(9H-fluoren-1-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-(9H-fluoren-1-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 6670616) has the molecular formula C40H49N3O7S and a molecular weight of 715.91 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-4-(9H-fluoren-1-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 NameN-[2-[[(2S,4S)-4-(9H-fluoren-1-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID6670616
Molecular FormulaC40H49N3O7S
Molecular Weight715.91 g/mol
Exact Mass715.33
IUPAC NameN-[2-[[(2S,4S)-4-(9H-fluoren-1-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cccc4c3Cc3ccccc3-4)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1
InChIInChI=1S/C40H49N3O7S/c1-48-32-12-14-33(15-13-32)51(46,47)43(22-24-44)23-25-49-39-28-30(35-10-7-11-36-34-9-4-3-8-29(34)26-37(35)36)27-38(50-39)40(45)42-20-16-31(17-21-42)41-18-5-2-6-19-41/h3-4,7-15,27,30-31,39,44H,2,5-6,16-26,28H2,1H3/t30-,39+/m1/s1
InChIKeyDBZLWLIKAYYIME-MFIBOOTFSA-N
XLogP5.16
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-4-(9H-fluoren-1-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-(9H-fluoren-1-yl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 6670616) is N-[2-[[(2S,4S)-4-(9H-fluoren-1-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-(9H-fluoren-1-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-(9H-fluoren-1-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](c3cccc4c3Cc3ccccc3-4)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1.
What is the InChIKey of N-[2-[[(2S,4S)-4-(9H-fluoren-1-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 DBZLWLIKAYYIME-MFIBOOTFSA-N. The full InChI is InChI=1S/C40H49N3O7S/c1-48-32-12-14-33(15-13-32)51(46,47)43(22-24-44)23-25-49-39-28-30(35-10-7-11-36-34-9-4-3-8-29(34)26-37(35)36)27-38(50-39)40(45)42-20-16-31(17-21-42)41-18-5-2-6-19-41/h3-4,7-15,27,30-31,39,44H,2,5-6,16-26,28H2,1H3/t30-,39+/m1/s1.
What are the key properties of N-[2-[[(2S,4S)-4-(9H-fluoren-1-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-(9H-fluoren-1-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 715.91 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,4S)-4-(9H-fluoren-1-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 6670616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).