N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide

C26H25N3O7S — CID 118797896

IUPACN-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1
InChIKeyMPZFVCYRXPGUGA-YLLXKFEGSA-N
MW523.57 g/mol
LogP0.74
Rot. Bonds7

About N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide

N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide (PubChem CID 118797896) has the molecular formula C26H25N3O7S and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
PubChem CID118797896
Molecular FormulaC26H25N3O7S
Molecular Weight523.57 g/mol
Exact Mass523.14
IUPAC NameN-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1
InChIKeyMPZFVCYRXPGUGA-YLLXKFEGSA-N
XLogP0.74
TPSA168.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide 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 N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide (CID 118797896) is N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide is N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The InChIKey is MPZFVCYRXPGUGA-YLLXKFEGSA-N. The full InChI is InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide has a molecular weight of 523.57 g/mol, XLogP of 0.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide is sourced from PubChem (CID 118797896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).