N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide

C56H58BrN3O7SSi — CID 156731931

IUPACN-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](OCC[C@H](O)CN1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H58BrN3O7SSi/c1-55(2,3)69(50-25-15-7-16-26-50,51-27-17-8-18-28-51)67-38-37-48(61)40-59-52(39-58-68(64,65)49-35-33-47(34-36-49)60(62)63)54(42-29-31-46(57)32-30-42)53(59)41-66-56(43-19-9-4-10-20-43,44-21-11-5-12-22-44)45-23-13-6-14-24-45/h4-36,48,52-54,58,61H,37-41H2,1-3H3/t48-,52-,53+,54+/m0/s1
InChIKeyRATASWYCKFRCLE-WHLZLCGCSA-N
MW1025.15 g/mol
LogP9.81
Rot. Bonds20

About N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide

N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 156731931) has the molecular formula C56H58BrN3O7SSi and a molecular weight of 1025.15 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide
PubChem CID156731931
Molecular FormulaC56H58BrN3O7SSi
Molecular Weight1025.15 g/mol
Exact Mass1023.29
IUPAC NameN-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](OCC[C@H](O)CN1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H58BrN3O7SSi/c1-55(2,3)69(50-25-15-7-16-26-50,51-27-17-8-18-28-51)67-38-37-48(61)40-59-52(39-58-68(64,65)49-35-33-47(34-36-49)60(62)63)54(42-29-31-46(57)32-30-42)53(59)41-66-56(43-19-9-4-10-20-43,44-21-11-5-12-22-44)45-23-13-6-14-24-45/h4-36,48,52-54,58,61H,37-41H2,1-3H3/t48-,52-,53+,54+/m0/s1
InChIKeyRATASWYCKFRCLE-WHLZLCGCSA-N
XLogP9.81
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.15
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[(2R,3R,4S)-2-[[acetyl-(4-nitrophenyl)sulfonylamino]methyl]-3-(4-bromophenyl)-4-(trityloxymethyl)azetidin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl] acetate
CID 156731927
dimethyl (2R)-2-[(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]-2-[(Z)-3-[(4-nitrophenyl)sulfonylamino]prop-1-enyl]butanedioate
CID 16664048
tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
(3R,5R)-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hept-6-yn-3-ol
CID 11342574
(4-nitrophenyl)methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-4-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 54222194
(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol
CID 155931189
4-bromo-N-methylbenzenesulfonamide;4-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]-N-methylbenzenesulfonamide;methane
CID 158701284
(2R,3R,4R,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-nitroanilino)oxane-3,4,5-triol
CID 168866630
tert-butyl-diphenyl-(8-trityloxyoctoxy)silane
CID 102242281
4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 39703771

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide (CID 156731931) is N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide is CC(C)(C)[Si](OCC[C@H](O)CN1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is RATASWYCKFRCLE-WHLZLCGCSA-N. The full InChI is InChI=1S/C56H58BrN3O7SSi/c1-55(2,3)69(50-25-15-7-16-26-50,51-27-17-8-18-28-51)67-38-37-48(61)40-59-52(39-58-68(64,65)49-35-33-47(34-36-49)60(62)63)54(42-29-31-46(57)32-30-42)53(59)41-66-56(43-19-9-4-10-20-43,44-21-11-5-12-22-44)45-23-13-6-14-24-45/h4-36,48,52-54,58,61H,37-41H2,1-3H3/t48-,52-,53+,54+/m0/s1.
What are the key properties of N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide?
N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 1025.15 g/mol, XLogP of 9.81, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-3-(4-bromophenyl)-1-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-4-(trityloxymethyl)azetidin-2-yl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 156731931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).