2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid

C13H14N2O6S2 — CID 21401165

IUPAC2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid
SMILESCOc1ccccc1N.O=S(=O)=Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H9NO.C6H5NO5S2/c1-9-7-5-3-2-4-6(7)8;8-13(9)7-5-1-3-6(4-2-5)14(10,11)12/h2-5H,8H2,1H3;1-4H,(H,10,11,12)
InChIKeyWRJWMFLMEZCPAE-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.90
Rot. Bonds3

About 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid

2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid (PubChem CID 21401165) has the molecular formula C13H14N2O6S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid
PubChem CID21401165
Molecular FormulaC13H14N2O6S2
Molecular Weight358.40 g/mol
Exact Mass358.03
IUPAC Name2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid
SMILESCOc1ccccc1N.O=S(=O)=Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H9NO.C6H5NO5S2/c1-9-7-5-3-2-4-6(7)8;8-13(9)7-5-1-3-6(4-2-5)14(10,11)12/h2-5H,8H2,1H3;1-4H,(H,10,11,12)
InChIKeyWRJWMFLMEZCPAE-UHFFFAOYSA-N
XLogP1.90
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-methoxyaniline;dihydrochloride
CID 69020746
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
2-methoxyaniline;titanium;trihydrochloride
CID 174872226
5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 157451766
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
2,3-dihydroxybutanedioic acid;2-methoxyaniline
CID 175318404
3-amino-4-(2-methylphenoxy)benzenesulfonic acid
CID 18959894
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545
2-methoxy-N'-(4-methylsulfonylphenyl)benzenecarboximidamide
CID 10614468

Frequently Asked Questions

What is the IUPAC name of 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid?
The IUPAC name of 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid (CID 21401165) is 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid.
What is the SMILES notation for 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid?
The canonical SMILES for 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid is COc1ccccc1N.O=S(=O)=Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid?
The InChIKey is WRJWMFLMEZCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C6H5NO5S2/c1-9-7-5-3-2-4-6(7)8;8-13(9)7-5-1-3-6(4-2-5)14(10,11)12/h2-5H,8H2,1H3;1-4H,(H,10,11,12).
What are the key properties of 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid?
2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid has a molecular weight of 358.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid is sourced from PubChem (CID 21401165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).