N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide

C40H34N4O6S3 — CID 5044534

IUPACN'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide
SMILESCc1cc(-c2ccc(S(=O)(=O)NC(=NS(=O)(=O)c3ccccc3)c3ccccc3)c(C)c2)ccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34N4O6S3/c1-29-27-33(23-25-37(29)41-39(31-15-7-3-8-16-31)42-51(45,46)35-19-11-5-12-20-35)34-24-26-38(30(2)28-34)53(49,50)44-40(32-17-9-4-10-18-32)43-52(47,48)36-21-13-6-14-22-36/h3-28H,1-2H3,(H,41,42)(H,43,44)
InChIKeyMKSLNNWNMAMXDT-UHFFFAOYSA-N
MW762.94 g/mol
LogP7.33
Rot. Bonds10

About N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide

N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide (PubChem CID 5044534) has the molecular formula C40H34N4O6S3 and a molecular weight of 762.94 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide
PubChem CID5044534
Molecular FormulaC40H34N4O6S3
Molecular Weight762.94 g/mol
Exact Mass762.16
IUPAC NameN'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide
SMILESCc1cc(-c2ccc(S(=O)(=O)NC(=NS(=O)(=O)c3ccccc3)c3ccccc3)c(C)c2)ccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34N4O6S3/c1-29-27-33(23-25-37(29)41-39(31-15-7-3-8-16-31)42-51(45,46)35-19-11-5-12-20-35)34-24-26-38(30(2)28-34)53(49,50)44-40(32-17-9-4-10-18-32)43-52(47,48)36-21-13-6-14-22-36/h3-28H,1-2H3,(H,41,42)(H,43,44)
InChIKeyMKSLNNWNMAMXDT-UHFFFAOYSA-N
XLogP7.33
TPSA151.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.94
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

N'-(benzenesulfonyl)-4-chloro-N-(2,4-dimethylphenyl)benzenecarboximidamide
CID 6343610
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
N'-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 6195854
N'-(benzenesulfonyl)-N-(2-methylquinolin-4-yl)benzenecarboximidamide
CID 4564027
N-(2,4-dinitrophenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6536173
2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 66787006
N'-(benzenesulfonyl)-N-(4-hydroxy-2,3,5,6-tetramethylphenyl)benzenecarboximidamide
CID 134879097
4-methyl-N,N'-bis-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2340419
2,3,6-trichloro-4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenolate
CID 3637018
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide (CID 5044534) is N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide is Cc1cc(-c2ccc(S(=O)(=O)NC(=NS(=O)(=O)c3ccccc3)c3ccccc3)c(C)c2)ccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide?
The InChIKey is MKSLNNWNMAMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O6S3/c1-29-27-33(23-25-37(29)41-39(31-15-7-3-8-16-31)42-51(45,46)35-19-11-5-12-20-35)34-24-26-38(30(2)28-34)53(49,50)44-40(32-17-9-4-10-18-32)43-52(47,48)36-21-13-6-14-22-36/h3-28H,1-2H3,(H,41,42)(H,43,44).
What are the key properties of N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide?
N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide has a molecular weight of 762.94 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-[4-[4-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]sulfamoyl]-3-methylphenyl]-2-methylphenyl]benzenecarboximidamide is sourced from PubChem (CID 5044534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).