[N-(disulfinocarbamoyl)anilino]benzene

C13H12N2O5S2 — CID 57238557

IUPAC[N-(disulfinocarbamoyl)anilino]benzene
SMILESO=C(N(c1ccccc1)c1ccccc1)N(S(=O)O)S(=O)O
InChIInChI=1S/C13H12N2O5S2/c16-13(15(21(17)18)22(19)20)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,17,18)(H,19,20)
InChIKeyBYQMETOAQYGNEO-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.52
Rot. Bonds4

About [N-(disulfinocarbamoyl)anilino]benzene

[N-(disulfinocarbamoyl)anilino]benzene (PubChem CID 57238557) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is [N-(disulfinocarbamoyl)anilino]benzene.

Molecular Properties

Compound Name[N-(disulfinocarbamoyl)anilino]benzene
PubChem CID57238557
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name[N-(disulfinocarbamoyl)anilino]benzene
SMILESO=C(N(c1ccccc1)c1ccccc1)N(S(=O)O)S(=O)O
InChIInChI=1S/C13H12N2O5S2/c16-13(15(21(17)18)22(19)20)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,17,18)(H,19,20)
InChIKeyBYQMETOAQYGNEO-UHFFFAOYSA-N
XLogP2.52
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N-(disulfinocarbamoyl)anilino]benzene?
The IUPAC name of [N-(disulfinocarbamoyl)anilino]benzene (CID 57238557) is [N-(disulfinocarbamoyl)anilino]benzene.
What is the SMILES notation for [N-(disulfinocarbamoyl)anilino]benzene?
The canonical SMILES for [N-(disulfinocarbamoyl)anilino]benzene is O=C(N(c1ccccc1)c1ccccc1)N(S(=O)O)S(=O)O.
What is the InChIKey of [N-(disulfinocarbamoyl)anilino]benzene?
The InChIKey is BYQMETOAQYGNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S2/c16-13(15(21(17)18)22(19)20)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,17,18)(H,19,20).
What are the key properties of [N-(disulfinocarbamoyl)anilino]benzene?
[N-(disulfinocarbamoyl)anilino]benzene has a molecular weight of 340.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(disulfinocarbamoyl)anilino]benzene is sourced from PubChem (CID 57238557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).