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

C20H21N3O4S2 — CID 1176317

IUPAC4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C20H21N3O4S2/c21-28(24,25)19-9-11-20(12-10-19)29(26,27)23(16-18-8-4-5-14-22-18)15-13-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2,(H2,21,24,25)
InChIKeyAMMSGGUWWDJKHL-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.16
Rot. Bonds8

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

4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1176317) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1176317
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C20H21N3O4S2/c21-28(24,25)19-9-11-20(12-10-19)29(26,27)23(16-18-8-4-5-14-22-18)15-13-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2,(H2,21,24,25)
InChIKeyAMMSGGUWWDJKHL-UHFFFAOYSA-N
XLogP2.16
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide (CID 1176317) is 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1.
What is the InChIKey of 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is AMMSGGUWWDJKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c21-28(24,25)19-9-11-20(12-10-19)29(26,27)23(16-18-8-4-5-14-22-18)15-13-17-6-2-1-3-7-17/h1-12,14H,13,15-16H2,(H2,21,24,25).
What are the key properties of 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 431.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-phenylethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).