5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine

C18H27N3O4S — CID 173258334

IUPAC5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ccc(Oc2ccc(N)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H12N2O4S.C6H15N/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(15,16)17;1-4-7(5-2)6-3/h1-7H,13-14H2,(H,15,16,17);4-6H2,1-3H3
InChIKeyLMORUYZCTJULEL-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.24
Rot. Bonds6

About 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine

5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine (PubChem CID 173258334) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
PubChem CID173258334
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ccc(Oc2ccc(N)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H12N2O4S.C6H15N/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(15,16)17;1-4-7(5-2)6-3/h1-7H,13-14H2,(H,15,16,17);4-6H2,1-3H3
InChIKeyLMORUYZCTJULEL-UHFFFAOYSA-N
XLogP3.24
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
CID 172553417
6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT
CID 126960064
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid
CID 102323834
5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58782437
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
5-amino-2-ethoxy-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879827
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
5-amino-2-ethoxybenzenesulfonic acid;N-[3-(diethylamino)phenyl]acetamide
CID 159744653
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine?
The IUPAC name of 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine (CID 173258334) is 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine.
What is the SMILES notation for 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine?
The canonical SMILES for 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine is CCN(CC)CC.Nc1ccc(Oc2ccc(N)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine?
The InChIKey is LMORUYZCTJULEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S.C6H15N/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(15,16)17;1-4-7(5-2)6-3/h1-7H,13-14H2,(H,15,16,17);4-6H2,1-3H3.
What are the key properties of 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine?
5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine has a molecular weight of 381.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 173258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).