1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide

C26H27N3O5S2 — CID 1168576

IUPAC1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIInChI=1S/C26H27N3O5S2/c1-2-28(19-22-9-4-3-5-10-22)35(30,31)25-13-15-26(16-14-25)36(32,33)29(21-24-12-8-18-34-24)20-23-11-6-7-17-27-23/h3-18H,2,19-21H2,1H3
InChIKeyQKTBZTJQYSLUDL-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.28
Rot. Bonds11

About 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide

1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1168576) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1168576
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC Name1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIInChI=1S/C26H27N3O5S2/c1-2-28(19-22-9-4-3-5-10-22)35(30,31)25-13-15-26(16-14-25)36(32,33)29(21-24-12-8-18-34-24)20-23-11-6-7-17-27-23/h3-18H,2,19-21H2,1H3
InChIKeyQKTBZTJQYSLUDL-UHFFFAOYSA-N
XLogP4.28
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (CID 1168576) is 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1.
What is the InChIKey of 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is QKTBZTJQYSLUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-2-28(19-22-9-4-3-5-10-22)35(30,31)25-13-15-26(16-14-25)36(32,33)29(21-24-12-8-18-34-24)20-23-11-6-7-17-27-23/h3-18H,2,19-21H2,1H3.
What are the key properties of 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 525.65 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1168576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).