aniline;4-(sulfonylamino)butane-1-sulfonic acid

C10H16N2O5S2 — CID 21401113

IUPACaniline;4-(sulfonylamino)butane-1-sulfonic acid
SMILESNc1ccccc1.O=S(=O)=NCCCCS(=O)(=O)O
InChIInChI=1S/C6H7N.C4H9NO5S2/c7-6-4-2-1-3-5-6;6-11(7)5-3-1-2-4-12(8,9)10/h1-5H,7H2;1-4H2,(H,8,9,10)
InChIKeyOGSNQPYBVHIGRO-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.99
Rot. Bonds5

About aniline;4-(sulfonylamino)butane-1-sulfonic acid

aniline;4-(sulfonylamino)butane-1-sulfonic acid (PubChem CID 21401113) has the molecular formula C10H16N2O5S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is aniline;4-(sulfonylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Nameaniline;4-(sulfonylamino)butane-1-sulfonic acid
PubChem CID21401113
Molecular FormulaC10H16N2O5S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Nameaniline;4-(sulfonylamino)butane-1-sulfonic acid
SMILESNc1ccccc1.O=S(=O)=NCCCCS(=O)(=O)O
InChIInChI=1S/C6H7N.C4H9NO5S2/c7-6-4-2-1-3-5-6;6-11(7)5-3-1-2-4-12(8,9)10/h1-5H,7H2;1-4H2,(H,8,9,10)
InChIKeyOGSNQPYBVHIGRO-UHFFFAOYSA-N
XLogP0.99
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of aniline;4-(sulfonylamino)butane-1-sulfonic acid?
The IUPAC name of aniline;4-(sulfonylamino)butane-1-sulfonic acid (CID 21401113) is aniline;4-(sulfonylamino)butane-1-sulfonic acid.
What is the SMILES notation for aniline;4-(sulfonylamino)butane-1-sulfonic acid?
The canonical SMILES for aniline;4-(sulfonylamino)butane-1-sulfonic acid is Nc1ccccc1.O=S(=O)=NCCCCS(=O)(=O)O.
What is the InChIKey of aniline;4-(sulfonylamino)butane-1-sulfonic acid?
The InChIKey is OGSNQPYBVHIGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H9NO5S2/c7-6-4-2-1-3-5-6;6-11(7)5-3-1-2-4-12(8,9)10/h1-5H,7H2;1-4H2,(H,8,9,10).
What are the key properties of aniline;4-(sulfonylamino)butane-1-sulfonic acid?
aniline;4-(sulfonylamino)butane-1-sulfonic acid has a molecular weight of 308.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-(sulfonylamino)butane-1-sulfonic acid is sourced from PubChem (CID 21401113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).