N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide

C29H28N2O5S — CID 4954338

IUPACN-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCCOc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C29H28N2O5S/c1-21-12-17-27(22(2)20-21)31-37(33,34)25-15-13-23(14-16-25)30-29(32)26-10-6-7-11-28(26)36-19-18-35-24-8-4-3-5-9-24/h3-17,20,31H,18-19H2,1-2H3,(H,30,32)
InChIKeyXPPJHPDOIGMFPE-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.81
Rot. Bonds10

About N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide

N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954338) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954338
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC NameN-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCCOc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C29H28N2O5S/c1-21-12-17-27(22(2)20-21)31-37(33,34)25-15-13-23(14-16-25)30-29(32)26-10-6-7-11-28(26)36-19-18-35-24-8-4-3-5-9-24/h3-17,20,31H,18-19H2,1-2H3,(H,30,32)
InChIKeyXPPJHPDOIGMFPE-UHFFFAOYSA-N
XLogP5.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 4940984
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-ethoxybenzamide
CID 4926353
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954263
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944514
2-(2-phenoxyethoxy)-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 4954384
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(2-methoxyethoxy)benzamide
CID 17355406
N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 42999581
N-(2-bromo-4-methylphenyl)-2-(2-phenoxyethoxy)benzamide
CID 54784469
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenylethoxy)benzamide
CID 19628059
2-(2-ethoxyethoxy)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 17122669
5-bromo-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094248
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126353986

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide (CID 4954338) is N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCCOc3ccccc3)cc2)c(C)c1.
What is the InChIKey of N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is XPPJHPDOIGMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-21-12-17-27(22(2)20-21)31-37(33,34)25-15-13-23(14-16-25)30-29(32)26-10-6-7-11-28(26)36-19-18-35-24-8-4-3-5-9-24/h3-17,20,31H,18-19H2,1-2H3,(H,30,32).
What are the key properties of N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide?
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 516.62 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).