[4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate

C17H20N4O5S4 — CID 15546406

IUPAC[4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1
InChIInChI=1S/C17H20N4O5S4/c18-29(22,23)15-5-3-14(4-6-15)20-30(24,25)16-7-1-13(2-8-16)19-28-17(27)21-9-11-26-12-10-21/h1-8,19-20H,9-12H2,(H2,18,22,23)
InChIKeyMSZBMHGVHMVLSL-UHFFFAOYSA-N
MW488.64 g/mol
LogP1.81
Rot. Bonds6

About [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate

[4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate (PubChem CID 15546406) has the molecular formula C17H20N4O5S4 and a molecular weight of 488.64 g/mol. Its IUPAC name is [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate
PubChem CID15546406
Molecular FormulaC17H20N4O5S4
Molecular Weight488.64 g/mol
Exact Mass488.03
IUPAC Name[4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1
InChIInChI=1S/C17H20N4O5S4/c18-29(22,23)15-5-3-14(4-6-15)20-30(24,25)16-7-1-13(2-8-16)19-28-17(27)21-9-11-26-12-10-21/h1-8,19-20H,9-12H2,(H2,18,22,23)
InChIKeyMSZBMHGVHMVLSL-UHFFFAOYSA-N
XLogP1.81
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', '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-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate?
The IUPAC name of [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate (CID 15546406) is [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate.
What is the SMILES notation for [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate?
The canonical SMILES for [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate is NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1.
What is the InChIKey of [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate?
The InChIKey is MSZBMHGVHMVLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S4/c18-29(22,23)15-5-3-14(4-6-15)20-30(24,25)16-7-1-13(2-8-16)19-28-17(27)21-9-11-26-12-10-21/h1-8,19-20H,9-12H2,(H2,18,22,23).
What are the key properties of [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate?
[4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate has a molecular weight of 488.64 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-sulfamoylphenyl)sulfamoyl]anilino] morpholine-4-carbodithioate is sourced from PubChem (CID 15546406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).