4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide

C22H28N4O4S2 — CID 3620499

IUPAC4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-3-26(4-2)32(29,30)18-11-9-17(10-12-18)21(28)23-22(31)25-15-13-24(14-16-25)19-7-5-6-8-20(19)27/h5-12,27H,3-4,13-16H2,1-2H3,(H,23,28,31)
InChIKeyKHRVHOHQEPZUGT-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.26
Rot. Bonds6

About 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide

4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 3620499) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
PubChem CID3620499
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-3-26(4-2)32(29,30)18-11-9-17(10-12-18)21(28)23-22(31)25-15-13-24(14-16-25)19-7-5-6-8-20(19)27/h5-12,27H,3-4,13-16H2,1-2H3,(H,23,28,31)
InChIKeyKHRVHOHQEPZUGT-UHFFFAOYSA-N
XLogP2.26
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide (CID 3620499) is 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is KHRVHOHQEPZUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-3-26(4-2)32(29,30)18-11-9-17(10-12-18)21(28)23-22(31)25-15-13-24(14-16-25)19-7-5-6-8-20(19)27/h5-12,27H,3-4,13-16H2,1-2H3,(H,23,28,31).
What are the key properties of 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide?
4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 476.62 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 3620499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).