N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide

C31H41NO4SSi — CID 12964130

IUPACN-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide
SMILESC=CC[C@@H](CO)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H41NO4SSi/c1-6-13-26(23-33)22-27(32-37(34,35)28-20-18-25(2)19-21-28)24-36-38(31(3,4)5,29-14-9-7-10-15-29)30-16-11-8-12-17-30/h6-12,14-21,26-27,32-33H,1,13,22-24H2,2-5H3/t26-,27+/m1/s1
InChIKeyGTTKEZHLFWIZJV-SXOMAYOGSA-N
MW551.83 g/mol
LogP4.79
Rot. Bonds13

About N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide

N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide (PubChem CID 12964130) has the molecular formula C31H41NO4SSi and a molecular weight of 551.83 g/mol. Its IUPAC name is N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide
PubChem CID12964130
Molecular FormulaC31H41NO4SSi
Molecular Weight551.83 g/mol
Exact Mass551.25
IUPAC NameN-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide
SMILESC=CC[C@@H](CO)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H41NO4SSi/c1-6-13-26(23-33)22-27(32-37(34,35)28-20-18-25(2)19-21-28)24-36-38(31(3,4)5,29-14-9-7-10-15-29)30-16-11-8-12-17-30/h6-12,14-21,26-27,32-33H,1,13,22-24H2,2-5H3/t26-,27+/m1/s1
InChIKeyGTTKEZHLFWIZJV-SXOMAYOGSA-N
XLogP4.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
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

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol;(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol
CID 160880353
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
CID 101338892
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 139048254
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
(4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-1-en-4-ol
CID 132510490
N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pent-4-enyl]-4-methylbenzenesulfonamide
CID 10715848
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 139840642
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,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide (CID 12964130) is N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide is C=CC[C@@H](CO)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is GTTKEZHLFWIZJV-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H41NO4SSi/c1-6-13-26(23-33)22-27(32-37(34,35)28-20-18-25(2)19-21-28)24-36-38(31(3,4)5,29-14-9-7-10-15-29)30-16-11-8-12-17-30/h6-12,14-21,26-27,32-33H,1,13,22-24H2,2-5H3/t26-,27+/m1/s1.
What are the key properties of N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 551.83 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 12964130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).