(3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane

C49H51NO7S — CID 57381784

IUPAC(3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc1
InChIInChI=1S/C49H51NO7S/c1-38-27-29-44(30-28-38)58(51,52)50-31-45(53-33-39-17-7-2-8-18-39)47(55-35-41-21-11-4-12-22-41)49(57-37-43-25-15-6-16-26-43)48(56-36-42-23-13-5-14-24-42)46(32-50)54-34-40-19-9-3-10-20-40/h2-30,45-49H,31-37H2,1H3/t45-,46-,47-,48-/m1/s1
InChIKeyFHVWAPPNTLGBKB-MABAWHDTSA-N
MW798.01 g/mol
LogP8.93
Rot. Bonds17

About (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane

(3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane (PubChem CID 57381784) has the molecular formula C49H51NO7S and a molecular weight of 798.01 g/mol. Its IUPAC name is (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane.

Molecular Properties

Compound Name(3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane
PubChem CID57381784
Molecular FormulaC49H51NO7S
Molecular Weight798.01 g/mol
Exact Mass797.34
IUPAC Name(3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc1
InChIInChI=1S/C49H51NO7S/c1-38-27-29-44(30-28-38)58(51,52)50-31-45(53-33-39-17-7-2-8-18-39)47(55-35-41-21-11-4-12-22-41)49(57-37-43-25-15-6-16-26-43)48(56-36-42-23-13-5-14-24-42)46(32-50)54-34-40-19-9-3-10-20-40/h2-30,45-49H,31-37H2,1H3/t45-,46-,47-,48-/m1/s1
InChIKeyFHVWAPPNTLGBKB-MABAWHDTSA-N
XLogP8.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.01
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane?
The IUPAC name of (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane (CID 57381784) is (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane.
What is the SMILES notation for (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane?
The canonical SMILES for (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane is Cc1ccc(S(=O)(=O)N2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc1.
What is the InChIKey of (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane?
The InChIKey is FHVWAPPNTLGBKB-MABAWHDTSA-N. The full InChI is InChI=1S/C49H51NO7S/c1-38-27-29-44(30-28-38)58(51,52)50-31-45(53-33-39-17-7-2-8-18-39)47(55-35-41-21-11-4-12-22-41)49(57-37-43-25-15-6-16-26-43)48(56-36-42-23-13-5-14-24-42)46(32-50)54-34-40-19-9-3-10-20-40/h2-30,45-49H,31-37H2,1H3/t45-,46-,47-,48-/m1/s1.
What are the key properties of (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane?
(3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane has a molecular weight of 798.01 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R,7S)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7-pentakis(phenylmethoxy)azocane is sourced from PubChem (CID 57381784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).