N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide

C34H40BrNO5S2Si — CID 101338892

IUPACN-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CS(=O)c2ccccc2)[C@@H](Br)[C@@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C34H40BrNO5S2Si/c1-26-20-22-28(23-21-26)43(39,40)36-31(25-42(38)27-14-8-5-9-15-27)33(35)32(37)24-41-44(34(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-33,36-37H,24-25H2,1-4H3/t31-,32-,33+,42?/m0/s1
InChIKeySVGUULKFCXSPER-BRMGEGIZSA-N
MW714.82 g/mol
LogP5.15
Rot. Bonds13

About N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 101338892) has the molecular formula C34H40BrNO5S2Si and a molecular weight of 714.82 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
PubChem CID101338892
Molecular FormulaC34H40BrNO5S2Si
Molecular Weight714.82 g/mol
Exact Mass713.13
IUPAC NameN-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CS(=O)c2ccccc2)[C@@H](Br)[C@@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C34H40BrNO5S2Si/c1-26-20-22-28(23-21-26)43(39,40)36-31(25-42(38)27-14-8-5-9-15-27)33(35)32(37)24-41-44(34(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-33,36-37H,24-25H2,1-4H3/t31-,32-,33+,42?/m0/s1
InChIKeySVGUULKFCXSPER-BRMGEGIZSA-N
XLogP5.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide
CID 11420680
(2R,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 101048838
(2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 100945074
(2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 101461770
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
(Z,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 100945072
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide
CID 12964130
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
N-[12-bromo-1-[tert-butyl(diphenyl)silyl]oxy-3-oxododecan-2-yl]benzenesulfonamide
CID 11767565

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide (CID 101338892) is N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CS(=O)c2ccccc2)[C@@H](Br)[C@@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is SVGUULKFCXSPER-BRMGEGIZSA-N. The full InChI is InChI=1S/C34H40BrNO5S2Si/c1-26-20-22-28(23-21-26)43(39,40)36-31(25-42(38)27-14-8-5-9-15-27)33(35)32(37)24-41-44(34(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-33,36-37H,24-25H2,1-4H3/t31-,32-,33+,42?/m0/s1.
What are the key properties of N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 714.82 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101338892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).