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

C28H29N3O4S2 — CID 1176996

IUPAC1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C28H29N3O4S2/c1-2-30(21-24-11-5-3-6-12-24)36(32,33)27-16-18-28(19-17-27)37(34,35)31(22-25-13-7-4-8-14-25)23-26-15-9-10-20-29-26/h3-20H,2,21-23H2,1H3
InChIKeyIAWUZFHNDGVDHZ-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.68
Rot. Bonds11

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

1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1176996) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1176996
Molecular FormulaC28H29N3O4S2
Molecular Weight535.69 g/mol
Exact Mass535.16
IUPAC Name1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C28H29N3O4S2/c1-2-30(21-24-11-5-3-6-12-24)36(32,33)27-16-18-28(19-17-27)37(34,35)31(22-25-13-7-4-8-14-25)23-26-15-9-10-20-29-26/h3-20H,2,21-23H2,1H3
InChIKeyIAWUZFHNDGVDHZ-UHFFFAOYSA-N
XLogP4.68
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (CID 1176996) is 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)cc1.
What is the InChIKey of 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is IAWUZFHNDGVDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-2-30(21-24-11-5-3-6-12-24)36(32,33)27-16-18-28(19-17-27)37(34,35)31(22-25-13-7-4-8-14-25)23-26-15-9-10-20-29-26/h3-20H,2,21-23H2,1H3.
What are the key properties of 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 535.69 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dibenzyl-1-N-ethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).