4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide

C13H11N3O4S3 — CID 86053947

IUPAC4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C13H11N3O4S3/c14-22(17,18)12-5-3-11(4-6-12)16-23(19,20)13-7-1-10(2-8-13)15-9-21/h1-8,16H,(H2,14,17,18)
InChIKeyBUMICLPBHKHYRK-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.87
Rot. Bonds5

About 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide

4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 86053947) has the molecular formula C13H11N3O4S3 and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide
PubChem CID86053947
Molecular FormulaC13H11N3O4S3
Molecular Weight369.45 g/mol
Exact Mass368.99
IUPAC Name4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C13H11N3O4S3/c14-22(17,18)12-5-3-11(4-6-12)16-23(19,20)13-7-1-10(2-8-13)15-9-21/h1-8,16H,(H2,14,17,18)
InChIKeyBUMICLPBHKHYRK-UHFFFAOYSA-N
XLogP1.87
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide (CID 86053947) is 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is BUMICLPBHKHYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S3/c14-22(17,18)12-5-3-11(4-6-12)16-23(19,20)13-7-1-10(2-8-13)15-9-21/h1-8,16H,(H2,14,17,18).
What are the key properties of 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide?
4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 369.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 86053947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).