5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid

C14H17N3O3S — CID 18343804

IUPAC5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
SMILESCNc1ccc(Nc2ccc(NC)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C14H17N3O3S/c1-15-10-3-5-11(6-4-10)17-13-8-7-12(16-2)9-14(13)21(18,19)20/h3-9,15-17H,1-2H3,(H,18,19,20)
InChIKeyUNULTUDZCRBCGA-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.76
Rot. Bonds5

About 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid

5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid (PubChem CID 18343804) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
PubChem CID18343804
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid
SMILESCNc1ccc(Nc2ccc(NC)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C14H17N3O3S/c1-15-10-3-5-11(6-4-10)17-13-8-7-12(16-2)9-14(13)21(18,19)20/h3-9,15-17H,1-2H3,(H,18,19,20)
InChIKeyUNULTUDZCRBCGA-UHFFFAOYSA-N
XLogP2.76
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid?
The IUPAC name of 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid (CID 18343804) is 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid.
What is the SMILES notation for 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid?
The canonical SMILES for 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid is CNc1ccc(Nc2ccc(NC)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid?
The InChIKey is UNULTUDZCRBCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-15-10-3-5-11(6-4-10)17-13-8-7-12(16-2)9-14(13)21(18,19)20/h3-9,15-17H,1-2H3,(H,18,19,20).
What are the key properties of 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid?
5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid has a molecular weight of 307.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-[4-(methylamino)anilino]benzenesulfonic acid is sourced from PubChem (CID 18343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).