4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid

C21H23NO6S2 — CID 23105655

IUPAC4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid
SMILESCCN(Cc1ccc(S(=O)(=O)O)cc1)C1=CCCC(S(=O)(=O)O)=C1c1ccccc1
InChIInChI=1S/C21H23NO6S2/c1-2-22(15-16-11-13-18(14-12-16)29(23,24)25)19-9-6-10-20(30(26,27)28)21(19)17-7-4-3-5-8-17/h3-5,7-9,11-14H,2,6,10,15H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyDTWJQJLUZDDXIZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.73
Rot. Bonds7

About 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid

4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid (PubChem CID 23105655) has the molecular formula C21H23NO6S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid
PubChem CID23105655
Molecular FormulaC21H23NO6S2
Molecular Weight449.55 g/mol
Exact Mass449.10
IUPAC Name4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid
SMILESCCN(Cc1ccc(S(=O)(=O)O)cc1)C1=CCCC(S(=O)(=O)O)=C1c1ccccc1
InChIInChI=1S/C21H23NO6S2/c1-2-22(15-16-11-13-18(14-12-16)29(23,24)25)19-9-6-10-20(30(26,27)28)21(19)17-7-4-3-5-8-17/h3-5,7-9,11-14H,2,6,10,15H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyDTWJQJLUZDDXIZ-UHFFFAOYSA-N
XLogP3.73
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid (CID 23105655) is 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid is CCN(Cc1ccc(S(=O)(=O)O)cc1)C1=CCCC(S(=O)(=O)O)=C1c1ccccc1.
What is the InChIKey of 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid?
The InChIKey is DTWJQJLUZDDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S2/c1-2-22(15-16-11-13-18(14-12-16)29(23,24)25)19-9-6-10-20(30(26,27)28)21(19)17-7-4-3-5-8-17/h3-5,7-9,11-14H,2,6,10,15H2,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid?
4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid has a molecular weight of 449.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(6-phenyl-5-sulfocyclohexa-1,5-dien-1-yl)amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 23105655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).