4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid

C18H28N4O8S2 — CID 158743620

IUPAC4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
SMILESNc1ccc(N)c(OCCS(=O)(=O)O)c1.Nc1ccc(OCCCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C10H16N2O4S.C8H12N2O4S/c11-8-3-4-10(9(12)7-8)16-5-1-2-6-17(13,14)15;9-6-1-2-7(10)8(5-6)14-3-4-15(11,12)13/h3-4,7H,1-2,5-6,11-12H2,(H,13,14,15);1-2,5H,3-4,9-10H2,(H,11,12,13)
InChIKeyIMPNXOLNVXCWCV-UHFFFAOYSA-N
MW492.58 g/mol
LogP1.02
Rot. Bonds10

About 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid

4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid (PubChem CID 158743620) has the molecular formula C18H28N4O8S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
PubChem CID158743620
Molecular FormulaC18H28N4O8S2
Molecular Weight492.58 g/mol
Exact Mass492.13
IUPAC Name4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid
SMILESNc1ccc(N)c(OCCS(=O)(=O)O)c1.Nc1ccc(OCCCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C10H16N2O4S.C8H12N2O4S/c11-8-3-4-10(9(12)7-8)16-5-1-2-6-17(13,14)15;9-6-1-2-7(10)8(5-6)14-3-4-15(11,12)13/h3-4,7H,1-2,5-6,11-12H2,(H,13,14,15);1-2,5H,3-4,9-10H2,(H,11,12,13)
InChIKeyIMPNXOLNVXCWCV-UHFFFAOYSA-N
XLogP1.02
TPSA231.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
4-[3,5-diamino-2-(4-sulfobutoxy)phenoxy]butane-1-sulfonic acid
CID 139991690
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
CID 20545463
4-hydroperoxybenzene-1,3-diamine;sulfuric acid
CID 174943515
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
3-[[4-amino-3-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 59319169
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
3-[5-(4-aminophenyl)-2-[4-(4-aminophenyl)-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256759
4-(2,5-diaminophenoxy)butyl 2-methylprop-2-enoate
CID 142701175

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid?
The IUPAC name of 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid (CID 158743620) is 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid.
What is the SMILES notation for 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid?
The canonical SMILES for 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid is Nc1ccc(N)c(OCCS(=O)(=O)O)c1.Nc1ccc(OCCCCS(=O)(=O)O)c(N)c1.
What is the InChIKey of 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid?
The InChIKey is IMPNXOLNVXCWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S.C8H12N2O4S/c11-8-3-4-10(9(12)7-8)16-5-1-2-6-17(13,14)15;9-6-1-2-7(10)8(5-6)14-3-4-15(11,12)13/h3-4,7H,1-2,5-6,11-12H2,(H,13,14,15);1-2,5H,3-4,9-10H2,(H,11,12,13).
What are the key properties of 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid?
4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid has a molecular weight of 492.58 g/mol, XLogP of 1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diaminophenoxy)butane-1-sulfonic acid;2-(2,5-diaminophenoxy)ethanesulfonic acid is sourced from PubChem (CID 158743620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).