N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide

C27H34ClNO3SSi — CID 102306083

IUPACN-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](Cl)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C27H34ClNO3SSi/c1-21-16-18-23(19-17-21)33(30,31)29-22(2)26(28)20-32-34(27(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22,26,29H,20H2,1-5H3/t22-,26-/m0/s1
InChIKeyMATXCJXUFVDBGB-NVQXNPDNSA-N
MW516.18 g/mol
LogP4.85
Rot. Bonds9

About N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 102306083) has the molecular formula C27H34ClNO3SSi and a molecular weight of 516.18 g/mol. Its IUPAC name is N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID102306083
Molecular FormulaC27H34ClNO3SSi
Molecular Weight516.18 g/mol
Exact Mass515.17
IUPAC NameN-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](Cl)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C27H34ClNO3SSi/c1-21-16-18-23(19-17-21)33(30,31)29-22(2)26(28)20-32-34(27(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22,26,29H,20H2,1-5H3/t22-,26-/m0/s1
InChIKeyMATXCJXUFVDBGB-NVQXNPDNSA-N
XLogP4.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.18
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
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
N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
CID 101338892
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 139840642
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
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)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide (CID 102306083) is N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](Cl)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is MATXCJXUFVDBGB-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H34ClNO3SSi/c1-21-16-18-23(19-17-21)33(30,31)29-22(2)26(28)20-32-34(27(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,22,26,29H,20H2,1-5H3/t22-,26-/m0/s1.
What are the key properties of N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 516.18 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102306083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).