3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid

C13H14N2O6S2 — CID 54467936

IUPAC3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)O)c2)ccc1N
InChIInChI=1S/C13H14N2O6S2/c1-21-13-8-10(5-6-12(13)14)22(16,17)15-9-3-2-4-11(7-9)23(18,19)20/h2-8,15H,14H2,1H3,(H,18,19,20)
InChIKeyXGHBLGWOTOKXRQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.32
Rot. Bonds5

About 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid

3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid (PubChem CID 54467936) has the molecular formula C13H14N2O6S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
PubChem CID54467936
Molecular FormulaC13H14N2O6S2
Molecular Weight358.40 g/mol
Exact Mass358.03
IUPAC Name3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)O)c2)ccc1N
InChIInChI=1S/C13H14N2O6S2/c1-21-13-8-10(5-6-12(13)14)22(16,17)15-9-3-2-4-11(7-9)23(18,19)20/h2-8,15H,14H2,1H3,(H,18,19,20)
InChIKeyXGHBLGWOTOKXRQ-UHFFFAOYSA-N
XLogP1.32
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-methoxyphenyl)-3-chlorobenzenesulfonamide
CID 43605015
N-(3-aminophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17217527
3-amino-N-(3-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 61168280
4-amino-3-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 2330520
4-amino-N-(4-ethylphenyl)-3-methoxybenzenesulfonamide
CID 81441768
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 81440404
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589
4-amino-N-(4-chloro-3-fluorophenyl)-3-methoxybenzenesulfonamide
CID 81442051
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
CID 143837185
4-amino-N-(2-chloro-6-methylphenyl)-3-methoxybenzenesulfonamide
CID 81442347
4-amino-N-(4-ethoxyphenyl)-3-methoxybenzenesulfonamide
CID 2330567
N-[2-methoxy-4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 8842812

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid (CID 54467936) is 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid is COc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)O)c2)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid?
The InChIKey is XGHBLGWOTOKXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S2/c1-21-13-8-10(5-6-12(13)14)22(16,17)15-9-3-2-4-11(7-9)23(18,19)20/h2-8,15H,14H2,1H3,(H,18,19,20).
What are the key properties of 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid?
3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid has a molecular weight of 358.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 54467936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).