N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C29H45NO4SSi — CID 101417564

IUPACN-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CC)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H45NO4SSi/c1-9-21-30(35(31,32)26-18-16-24(3)17-19-26)27(20-22-34-36(7,8)29(4,5)6)28(10-2)33-23-25-14-12-11-13-15-25/h9,11-19,27-28H,1,10,20-23H2,2-8H3/t27-,28+/m0/s1
InChIKeyOTBXFZKWFXAONT-WUFINQPMSA-N
MW531.84 g/mol
LogP6.95
Rot. Bonds14

About N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 101417564) has the molecular formula C29H45NO4SSi and a molecular weight of 531.84 g/mol. Its IUPAC name is N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID101417564
Molecular FormulaC29H45NO4SSi
Molecular Weight531.84 g/mol
Exact Mass531.28
IUPAC NameN-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CC)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H45NO4SSi/c1-9-21-30(35(31,32)26-18-16-24(3)17-19-26)27(20-22-34-36(7,8)29(4,5)6)28(10-2)33-23-25-14-12-11-13-15-25/h9,11-19,27-28H,1,10,20-23H2,2-8H3/t27-,28+/m0/s1
InChIKeyOTBXFZKWFXAONT-WUFINQPMSA-N
XLogP6.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methylphenyl)sulfonyl-2-(phenylmethoxymethyl)aziridine
CID 15446301
2-Phenyl-4-((4-propylphenyl)sulfonyl)morpholine
CID 16895241
4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide
CID 139260227
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 57542209
2-Phenyl-4-tosylmorpholine
CID 16895247
N-(2-Hydroxy-2-phenyl-ethyl)-4-methyl-benzenesulfonamide, N,O-dimethyl-
CID 91711154
tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane
CID 10885977
(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2,3-dihydropyridin-6-one
CID 11477589
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol
CID 15202387
(2S)-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
CID 40452983
(2S)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane
CID 44254094
(5R,7R)-5-ethyl-4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-oxazepane
CID 44254097

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 101417564) is N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN([C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CC)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is OTBXFZKWFXAONT-WUFINQPMSA-N. The full InChI is InChI=1S/C29H45NO4SSi/c1-9-21-30(35(31,32)26-18-16-24(3)17-19-26)27(20-22-34-36(7,8)29(4,5)6)28(10-2)33-23-25-14-12-11-13-15-25/h9,11-19,27-28H,1,10,20-23H2,2-8H3/t27-,28+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 531.84 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhexan-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 101417564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).