2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine

C26H27N5O3S — CID 59033801

IUPAC2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine
SMILES[C-]#[N+]N/C(=N\Cc1ccccc1)Nc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(CC)cc1)[C@H](O)C2
InChIInChI=1S/C26H27N5O3S/c1-3-18-9-13-22(14-10-18)35(33,34)31-25-23-16-21(12-11-20(23)15-24(25)32)29-26(30-27-2)28-17-19-7-5-4-6-8-19/h4-14,16,24-25,31-32H,3,15,17H2,1H3,(H2,28,29,30)/t24-,25-/m1/s1
InChIKeyHAUSLNRUUFOTHN-JWQCQUIFSA-N
MW489.60 g/mol
LogP3.58
Rot. Bonds7

About 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine

2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine (PubChem CID 59033801) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine.

Molecular Properties

Compound Name2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine
PubChem CID59033801
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine
SMILES[C-]#[N+]N/C(=N\Cc1ccccc1)Nc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(CC)cc1)[C@H](O)C2
InChIInChI=1S/C26H27N5O3S/c1-3-18-9-13-22(14-10-18)35(33,34)31-25-23-16-21(12-11-20(23)15-24(25)32)29-26(30-27-2)28-17-19-7-5-4-6-8-19/h4-14,16,24-25,31-32H,3,15,17H2,1H3,(H2,28,29,30)/t24-,25-/m1/s1
InChIKeyHAUSLNRUUFOTHN-JWQCQUIFSA-N
XLogP3.58
TPSA107.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine 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 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine?
The IUPAC name of 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine (CID 59033801) is 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine.
What is the SMILES notation for 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine?
The canonical SMILES for 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine is [C-]#[N+]N/C(=N\Cc1ccccc1)Nc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(CC)cc1)[C@H](O)C2.
What is the InChIKey of 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine?
The InChIKey is HAUSLNRUUFOTHN-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-3-18-9-13-22(14-10-18)35(33,34)31-25-23-16-21(12-11-20(23)15-24(25)32)29-26(30-27-2)28-17-19-7-5-4-6-8-19/h4-14,16,24-25,31-32H,3,15,17H2,1H3,(H2,28,29,30)/t24-,25-/m1/s1.
What are the key properties of 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine?
2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine has a molecular weight of 489.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(2R,3R)-3-[(4-ethylphenyl)sulfonylamino]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-isocyanoguanidine is sourced from PubChem (CID 59033801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).