2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine

C18H29N3O8S2 — CID 143500687

IUPAC2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine
SMILESCN.COc1ccc(N)c(S(=O)(=O)O)c1.Cc1ccc(OCCCS(=O)(=O)O)cc1N
InChIInChI=1S/C10H15NO4S.C7H9NO4S.CH5N/c1-8-3-4-9(7-10(8)11)15-5-2-6-16(12,13)14;1-12-5-2-3-6(8)7(4-5)13(9,10)11;1-2/h3-4,7H,2,5-6,11H2,1H3,(H,12,13,14);2-4H,8H2,1H3,(H,9,10,11);2H2,1H3
InChIKeyARMZPIPOSIPMIT-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.33
Rot. Bonds7

About 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine

2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine (PubChem CID 143500687) has the molecular formula C18H29N3O8S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine.

Molecular Properties

Compound Name2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine
PubChem CID143500687
Molecular FormulaC18H29N3O8S2
Molecular Weight479.58 g/mol
Exact Mass479.14
IUPAC Name2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine
SMILESCN.COc1ccc(N)c(S(=O)(=O)O)c1.Cc1ccc(OCCCS(=O)(=O)O)cc1N
InChIInChI=1S/C10H15NO4S.C7H9NO4S.CH5N/c1-8-3-4-9(7-10(8)11)15-5-2-6-16(12,13)14;1-12-5-2-3-6(8)7(4-5)13(9,10)11;1-2/h3-4,7H,2,5-6,11H2,1H3,(H,12,13,14);2-4H,8H2,1H3,(H,9,10,11);2H2,1H3
InChIKeyARMZPIPOSIPMIT-UHFFFAOYSA-N
XLogP1.33
TPSA205.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445
7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 88925293
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183
(2-amino-4-methoxyphenyl)methanesulfonic acid
CID 154180225
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine?
The IUPAC name of 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine (CID 143500687) is 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine.
What is the SMILES notation for 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine?
The canonical SMILES for 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine is CN.COc1ccc(N)c(S(=O)(=O)O)c1.Cc1ccc(OCCCS(=O)(=O)O)cc1N.
What is the InChIKey of 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine?
The InChIKey is ARMZPIPOSIPMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S.C7H9NO4S.CH5N/c1-8-3-4-9(7-10(8)11)15-5-2-6-16(12,13)14;1-12-5-2-3-6(8)7(4-5)13(9,10)11;1-2/h3-4,7H,2,5-6,11H2,1H3,(H,12,13,14);2-4H,8H2,1H3,(H,9,10,11);2H2,1H3.
What are the key properties of 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine?
2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine has a molecular weight of 479.58 g/mol, XLogP of 1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine is sourced from PubChem (CID 143500687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).