N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C22H41NO4SSi — CID 10873927

IUPACN-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC(C)C)c(C)c1
InChIInChI=1S/C22H41NO4SSi/c1-15(2)11-20(24)19(14-27-29(9,10)22(6,7)8)23-28(25,26)21-17(4)12-16(3)13-18(21)5/h12-13,15,19-20,23-24H,11,14H2,1-10H3/t19-,20+/m1/s1
InChIKeyPDTWQURAVGXJPN-UXHICEINSA-N
MW443.73 g/mol
LogP4.69
Rot. Bonds9

About N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 10873927) has the molecular formula C22H41NO4SSi and a molecular weight of 443.73 g/mol. Its IUPAC name is N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID10873927
Molecular FormulaC22H41NO4SSi
Molecular Weight443.73 g/mol
Exact Mass443.25
IUPAC NameN-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC(C)C)c(C)c1
InChIInChI=1S/C22H41NO4SSi/c1-15(2)11-20(24)19(14-27-29(9,10)22(6,7)8)23-28(25,26)21-17(4)12-16(3)13-18(21)5/h12-13,15,19-20,23-24H,11,14H2,1-10H3/t19-,20+/m1/s1
InChIKeyPDTWQURAVGXJPN-UXHICEINSA-N
XLogP4.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
tert-butyl (3S)-3-[[(2S,3R)-2-hydroxy-5-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]hexyl]amino]-4-oxo-4-(propan-2-ylamino)butanoate
CID 11082109
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
3,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 43468075
[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
CID 86629199
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 67575461
tert-butyl-[[(2R,3R)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
CID 10691987
tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
CID 101044135
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 10873927) is N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC(C)C)c(C)c1.
What is the InChIKey of N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is PDTWQURAVGXJPN-UXHICEINSA-N. The full InChI is InChI=1S/C22H41NO4SSi/c1-15(2)11-20(24)19(14-27-29(9,10)22(6,7)8)23-28(25,26)21-17(4)12-16(3)13-18(21)5/h12-13,15,19-20,23-24H,11,14H2,1-10H3/t19-,20+/m1/s1.
What are the key properties of N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 443.73 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 10873927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).