1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide

C25H23ClN2O5S2 — CID 3150744

IUPAC1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIInChI=1S/C25H23ClN2O5S2/c26-22-10-8-21(9-11-22)18-28(19-23-7-4-16-33-23)35(31,32)25-14-12-24(13-15-25)34(29,30)27-17-20-5-2-1-3-6-20/h1-16,27H,17-19H2
InChIKeyKRAIUPRXDBGXEG-UHFFFAOYSA-N
MW531.06 g/mol
LogP4.80
Rot. Bonds10

About 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide

1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3150744) has the molecular formula C25H23ClN2O5S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3150744
Molecular FormulaC25H23ClN2O5S2
Molecular Weight531.06 g/mol
Exact Mass530.07
IUPAC Name1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIInChI=1S/C25H23ClN2O5S2/c26-22-10-8-21(9-11-22)18-28(19-23-7-4-16-33-23)35(31,32)25-14-12-24(13-15-25)34(29,30)27-17-20-5-2-1-3-6-20/h1-16,27H,17-19H2
InChIKeyKRAIUPRXDBGXEG-UHFFFAOYSA-N
XLogP4.80
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

1-(4-chlorobenzenesulfonyl)-N-((furan-2-yl)methyl)piperidine-4-carboxamide
CID 1042562
Benzene-1,4-disulfonic acid 1-[(2-chloro-benzyl)-furan-2-ylmethyl-amide] 4-dimethylamide
CID 648196
4-chloro-3-(furan-2-ylmethylsulfamoyl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 4845889
2-(4-Chloro-benzenesulfonylamino)-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N-furan-2-ylmethyl-acetamide
CID 648457
2-chloro-N-(2-furylmethyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1107138
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 2222335
N-[(4-chlorophenyl)methyl]-4-(furan-2-ylmethylsulfamoyl)-N-methylbenzamide
CID 2566505
2-Benzenesulfonylamino-N-benzyl-N-{[(furan-2-ylmethyl)-carbamoyl]-methyl}-acetamide
CID 3207208
4-chloro-N-[[1-(dimethylamino)cyclohexyl]methyl]-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 4330067
4-chloro-N-(furan-2-ylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16250958
4-Chloro-N-furan-2-ylmethyl-3-(piperidine-1-sulfonyl)-benzamide
CID 1328065
N1-Benzyl-N1-ethyl-N4-[(4-fluorophenyl)methyl]-N4-[(furan-2-YL)methyl]benzene-1,4-disulfonamide
CID 1176993

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide (CID 3150744) is 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is KRAIUPRXDBGXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S2/c26-22-10-8-21(9-11-22)18-28(19-23-7-4-16-33-23)35(31,32)25-14-12-24(13-15-25)34(29,30)27-17-20-5-2-1-3-6-20/h1-16,27H,17-19H2.
What are the key properties of 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 531.06 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3150744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).