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

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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).