N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

C41H51ClFN3O6SSi — CID 90077835

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESCC(C)(C)[Si](O[C@@H]1CCN([C@H]2Cc3c(F)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H51ClFN3O6SSi/c1-41(2,3)54(34-10-6-4-7-11-34,35-12-8-5-9-13-35)52-32-18-21-46(29-32)39-28-36-37(26-30(42)27-38(36)43)40(39)51-31-14-16-33(17-15-31)53(47,48)45-20-23-50-25-24-49-22-19-44/h4-17,26-27,32,39-40,45H,18-25,28-29,44H2,1-3H3/t32-,39+,40+/m1/s1
InChIKeyLGLSEZKOKPDKPJ-JURIQKAMSA-N
MW796.48 g/mol
LogP5.45
Rot. Bonds17

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (PubChem CID 90077835) has the molecular formula C41H51ClFN3O6SSi and a molecular weight of 796.48 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
PubChem CID90077835
Molecular FormulaC41H51ClFN3O6SSi
Molecular Weight796.48 g/mol
Exact Mass795.29
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
SMILESCC(C)(C)[Si](O[C@@H]1CCN([C@H]2Cc3c(F)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H51ClFN3O6SSi/c1-41(2,3)54(34-10-6-4-7-11-34,35-12-8-5-9-13-35)52-32-18-21-46(29-32)39-28-36-37(26-30(42)27-38(36)43)40(39)51-31-14-16-33(17-15-31)53(47,48)45-20-23-50-25-24-49-22-19-44/h4-17,26-27,32,39-40,45H,18-25,28-29,44H2,1-3H3/t32-,39+,40+/m1/s1
InChIKeyLGLSEZKOKPDKPJ-JURIQKAMSA-N
XLogP5.45
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (CID 90077835) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is CC(C)(C)[Si](O[C@@H]1CCN([C@H]2Cc3c(F)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
The InChIKey is LGLSEZKOKPDKPJ-JURIQKAMSA-N. The full InChI is InChI=1S/C41H51ClFN3O6SSi/c1-41(2,3)54(34-10-6-4-7-11-34,35-12-8-5-9-13-35)52-32-18-21-46(29-32)39-28-36-37(26-30(42)27-38(36)43)40(39)51-31-14-16-33(17-15-31)53(47,48)45-20-23-50-25-24-49-22-19-44/h4-17,26-27,32,39-40,45H,18-25,28-29,44H2,1-3H3/t32-,39+,40+/m1/s1.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide has a molecular weight of 796.48 g/mol, XLogP of 5.45, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S,2S)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is sourced from PubChem (CID 90077835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).