5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide

C29H29N3O3S2 — CID 10973463

IUPAC5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1
InChIInChI=1S/C29H29N3O3S2/c1-32(2)25-16-13-22(14-17-25)20-30-29(33)27-19-24(15-18-28(27)36-26-11-7-4-8-12-26)31-37(34,35)21-23-9-5-3-6-10-23/h3-19,31H,20-21H2,1-2H3,(H,30,33)
InChIKeyYFKSJPJLKCHZEX-UHFFFAOYSA-N
MW531.70 g/mol
LogP5.78
Rot. Bonds10

About 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide

5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide (PubChem CID 10973463) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide.

Molecular Properties

Compound Name5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide
PubChem CID10973463
Molecular FormulaC29H29N3O3S2
Molecular Weight531.70 g/mol
Exact Mass531.17
IUPAC Name5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1
InChIInChI=1S/C29H29N3O3S2/c1-32(2)25-16-13-22(14-17-25)20-30-29(33)27-19-24(15-18-28(27)36-26-11-7-4-8-12-26)31-37(34,35)21-23-9-5-3-6-10-23/h3-19,31H,20-21H2,1-2H3,(H,30,33)
InChIKeyYFKSJPJLKCHZEX-UHFFFAOYSA-N
XLogP5.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide 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 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide?
The IUPAC name of 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide (CID 10973463) is 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide.
What is the SMILES notation for 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide?
The canonical SMILES for 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide is CN(C)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1.
What is the InChIKey of 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide?
The InChIKey is YFKSJPJLKCHZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-32(2)25-16-13-22(14-17-25)20-30-29(33)27-19-24(15-18-28(27)36-26-11-7-4-8-12-26)31-37(34,35)21-23-9-5-3-6-10-23/h3-19,31H,20-21H2,1-2H3,(H,30,33).
What are the key properties of 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide?
5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide has a molecular weight of 531.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfonylamino)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylsulfanylbenzamide is sourced from PubChem (CID 10973463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).