4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide

C28H24Cl2N2O3S — CID 140994525

IUPAC4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide
SMILESNc1ccc(Cl)c(Cl)c1CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H24Cl2N2O3S/c29-25-15-16-26(31)24(28(25)30)17-27(33)22-11-13-23(14-12-22)36(34,35)32(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h1-16H,17-19,31H2
InChIKeyLNFIUIWRDQEKLJ-UHFFFAOYSA-N
MW539.48 g/mol
LogP6.39
Rot. Bonds9

About 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide

4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide (PubChem CID 140994525) has the molecular formula C28H24Cl2N2O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide
PubChem CID140994525
Molecular FormulaC28H24Cl2N2O3S
Molecular Weight539.48 g/mol
Exact Mass538.09
IUPAC Name4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide
SMILESNc1ccc(Cl)c(Cl)c1CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H24Cl2N2O3S/c29-25-15-16-26(31)24(28(25)30)17-27(33)22-11-13-23(14-12-22)36(34,35)32(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h1-16H,17-19,31H2
InChIKeyLNFIUIWRDQEKLJ-UHFFFAOYSA-N
XLogP6.39
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(dibenzylsulfamoyl)phenyl]-2-oxoethyl] N-(2-chlorophenyl)carbamate
CID 70269768
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
N-benzyl-4-chloro-N-[[4-(3-cyclopropylpropanoyl)phenyl]methyl]benzenesulfonamide
CID 58129138
[4-[2-[4-(dibenzylsulfamoyl)phenyl]-2-oxoethyl]-2-methylphenyl]carbamic acid
CID 70266385
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[[benzenesulfonyl(benzyl)amino]methyl]benzamide
CID 91589407
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
2-[benzenesulfonyl(benzyl)amino]-N-[(2-chlorophenyl)methyl]acetamide
CID 2545354
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
N-benzyl-3,4-dichloro-N-[(2-cyanophenyl)methyl]benzenesulfonamide
CID 2695360
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide?
The IUPAC name of 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide (CID 140994525) is 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide?
The canonical SMILES for 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide is Nc1ccc(Cl)c(Cl)c1CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide?
The InChIKey is LNFIUIWRDQEKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3S/c29-25-15-16-26(31)24(28(25)30)17-27(33)22-11-13-23(14-12-22)36(34,35)32(18-20-7-3-1-4-8-20)19-21-9-5-2-6-10-21/h1-16H,17-19,31H2.
What are the key properties of 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide?
4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide has a molecular weight of 539.48 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-amino-2,3-dichlorophenyl)acetyl]-N,N-dibenzylbenzenesulfonamide is sourced from PubChem (CID 140994525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).