5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C20H19N3O6S2 — CID 91550401

About 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91550401) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

• Compound Name: 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• PubChem CID: 91550401
• Molecular Formula: C20H19N3O6S2
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.07
• IUPAC Name: 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
• SMILES: O=S1(=O)NC(O)=CN1c1ccc(CCc2cccn2S(=O)(=O)c2ccccc2)cc1O
• InChI: InChI=1S/C20H19N3O6S2/c24-19-13-15(9-11-18(19)23-14-20(25)21-31(23,28)29)8-10-16-5-4-12-22(16)30(26,27)17-6-2-1-3-7-17/h1-7,9,11-14,21,24-25H,8,10H2
• InChIKey: JDRISSKSYUWFTE-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The IUPAC name of 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91550401) is 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

What is the SMILES notation for 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The canonical SMILES for 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(CCc2cccn2S(=O)(=O)c2ccccc2)cc1O.

What is the InChIKey of 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

The InChIKey is JDRISSKSYUWFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c24-19-13-15(9-11-18(19)23-14-20(25)21-31(23,28)29)8-10-16-5-4-12-22(16)30(26,27)17-6-2-1-3-7-17/h1-7,9,11-14,21,24-25H,8,10H2.

What are the key properties of 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?

5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 461.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[1-(benzenesulfonyl)pyrrol-2-yl]ethyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91550401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).