4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide

C19H27N3O5S2 — CID 25059531

IUPAC4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide
SMILESCCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H27N3O5S2/c1-3-22(4-2)13-14-27-17-7-5-16(6-8-17)15-21-29(25,26)19-11-9-18(10-12-19)28(20,23)24/h5-12,21H,3-4,13-15H2,1-2H3,(H2,20,23,24)
InChIKeyPYEXUAJSPJTTKJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP1.53
Rot. Bonds11

About 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide

4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide (PubChem CID 25059531) has the molecular formula C19H27N3O5S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide
PubChem CID25059531
Molecular FormulaC19H27N3O5S2
Molecular Weight441.58 g/mol
Exact Mass441.14
IUPAC Name4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide
SMILESCCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H27N3O5S2/c1-3-22(4-2)13-14-27-17-7-5-16(6-8-17)15-21-29(25,26)19-11-9-18(10-12-19)28(20,23)24/h5-12,21H,3-4,13-15H2,1-2H3,(H2,20,23,24)
InChIKeyPYEXUAJSPJTTKJ-UHFFFAOYSA-N
XLogP1.53
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide (CID 25059531) is 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide is CCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
The InChIKey is PYEXUAJSPJTTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S2/c1-3-22(4-2)13-14-27-17-7-5-16(6-8-17)15-21-29(25,26)19-11-9-18(10-12-19)28(20,23)24/h5-12,21H,3-4,13-15H2,1-2H3,(H2,20,23,24).
What are the key properties of 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide?
4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide has a molecular weight of 441.58 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 25059531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).