2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C18H18N6O6S5 — CID 3844650

IUPAC2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C18H18N6O6S5/c19-34(27,28)13-5-1-11(2-6-13)21-15(25)9-31-17-23-18(33-24-17)32-10-16(26)22-12-3-7-14(8-4-12)35(20,29)30/h1-8H,9-10H2,(H,21,25)(H,22,26)(H2,19,27,28)(H2,20,29,30)
InChIKeyIYGITJWQHYSZEQ-UHFFFAOYSA-N
MW574.71 g/mol
LogP1.29
Rot. Bonds10

About 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 3844650) has the molecular formula C18H18N6O6S5 and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID3844650
Molecular FormulaC18H18N6O6S5
Molecular Weight574.71 g/mol
Exact Mass573.99
IUPAC Name2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C18H18N6O6S5/c19-34(27,28)13-5-1-11(2-6-13)21-15(25)9-31-17-23-18(33-24-17)32-10-16(26)22-12-3-7-14(8-4-12)35(20,29)30/h1-8H,9-10H2,(H,21,25)(H,22,26)(H2,19,27,28)(H2,20,29,30)
InChIKeyIYGITJWQHYSZEQ-UHFFFAOYSA-N
XLogP1.29
TPSA204.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 3844650) is 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is IYGITJWQHYSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6S5/c19-34(27,28)13-5-1-11(2-6-13)21-15(25)9-31-17-23-18(33-24-17)32-10-16(26)22-12-3-7-14(8-4-12)35(20,29)30/h1-8H,9-10H2,(H,21,25)(H,22,26)(H2,19,27,28)(H2,20,29,30).
What are the key properties of 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 574.71 g/mol, XLogP of 1.29, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 3844650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).