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

C35H39NO7S — CID 57381570

IUPAC(3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc1
InChIInChI=1S/C35H39NO7S/c1-26-17-19-30(20-18-26)44(39,40)36-21-31(37)33(38)35(43-25-29-15-9-4-10-16-29)34(42-24-28-13-7-3-8-14-28)32(22-36)41-23-27-11-5-2-6-12-27/h2-20,31-35,37-38H,21-25H2,1H3/t31-,32-,33-,34-,35-/m1/s1
InChIKeyGZCIRGSZTCMELF-ZQPTVKGJSA-N
MW617.76 g/mol
LogP4.48
Rot. Bonds11

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

(3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol (PubChem CID 57381570) has the molecular formula C35H39NO7S and a molecular weight of 617.76 g/mol. Its IUPAC name is (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol
PubChem CID57381570
Molecular FormulaC35H39NO7S
Molecular Weight617.76 g/mol
Exact Mass617.24
IUPAC Name(3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc1
InChIInChI=1S/C35H39NO7S/c1-26-17-19-30(20-18-26)44(39,40)36-21-31(37)33(38)35(43-25-29-15-9-4-10-16-29)34(42-24-28-13-7-3-8-14-28)32(22-36)41-23-27-11-5-2-6-12-27/h2-20,31-35,37-38H,21-25H2,1H3/t31-,32-,33-,34-,35-/m1/s1
InChIKeyGZCIRGSZTCMELF-ZQPTVKGJSA-N
XLogP4.48
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol 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,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol?
The IUPAC name of (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol (CID 57381570) is (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol.
What is the SMILES notation for (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol?
The canonical SMILES for (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol is Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc1.
What is the InChIKey of (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol?
The InChIKey is GZCIRGSZTCMELF-ZQPTVKGJSA-N. The full InChI is InChI=1S/C35H39NO7S/c1-26-17-19-30(20-18-26)44(39,40)36-21-31(37)33(38)35(43-25-29-15-9-4-10-16-29)34(42-24-28-13-7-3-8-14-28)32(22-36)41-23-27-11-5-2-6-12-27/h2-20,31-35,37-38H,21-25H2,1H3/t31-,32-,33-,34-,35-/m1/s1.
What are the key properties of (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol?
(3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol has a molecular weight of 617.76 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R,7S)-1-(4-methylphenyl)sulfonyl-5,6,7-tris(phenylmethoxy)azocane-3,4-diol is sourced from PubChem (CID 57381570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).