1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)

C17H21N4O4S2Y+2 — CID 23403357

IUPAC1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)
SMILESO=S([O-])Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCCNCC1.[Y+3]
InChIInChI=1S/C17H22N4O4S2.Y/c22-26(23)19-16-13-15(27(24,25)20-14-5-2-1-3-6-14)7-8-17(16)21-11-4-9-18-10-12-21;/h1-3,5-8,13,18-20H,4,9-12H2,(H,22,23);/q;+3/p-1
InChIKeyQXGIPDDYFGPLNS-UHFFFAOYSA-M
MW498.42 g/mol
LogP1.49
Rot. Bonds6

About 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)

1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+) (PubChem CID 23403357) has the molecular formula C17H21N4O4S2Y+2 and a molecular weight of 498.42 g/mol. Its IUPAC name is 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+).

Molecular Properties

Compound Name1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)
PubChem CID23403357
Molecular FormulaC17H21N4O4S2Y+2
Molecular Weight498.42 g/mol
Exact Mass498.01
IUPAC Name1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)
SMILESO=S([O-])Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCCNCC1.[Y+3]
InChIInChI=1S/C17H22N4O4S2.Y/c22-26(23)19-16-13-15(27(24,25)20-14-5-2-1-3-6-14)7-8-17(16)21-11-4-9-18-10-12-21;/h1-3,5-8,13,18-20H,4,9-12H2,(H,22,23);/q;+3/p-1
InChIKeyQXGIPDDYFGPLNS-UHFFFAOYSA-M
XLogP1.49
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)?
The IUPAC name of 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+) (CID 23403357) is 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+).
What is the SMILES notation for 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)?
The canonical SMILES for 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+) is O=S([O-])Nc1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCCNCC1.[Y+3].
What is the InChIKey of 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)?
The InChIKey is QXGIPDDYFGPLNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N4O4S2.Y/c22-26(23)19-16-13-15(27(24,25)20-14-5-2-1-3-6-14)7-8-17(16)21-11-4-9-18-10-12-21;/h1-3,5-8,13,18-20H,4,9-12H2,(H,22,23);/q;+3/p-1.
What are the key properties of 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+)?
1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+) has a molecular weight of 498.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(phenylsulfamoyl)-2-(sulfinatoamino)phenyl]-1,4-diazepane;yttrium(3+) is sourced from PubChem (CID 23403357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).