N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C16H13N3O4S3 — CID 124727906

About N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 124727906) has the molecular formula C16H13N3O4S3 and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 124727906
• Molecular Formula: C16H13N3O4S3
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.01
• IUPAC Name: N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: O=S(=O)(NC[C@](O)(c1ccoc1)c1cccs1)c1cccc2nsnc12
• InChI: InChI=1S/C16H13N3O4S3/c20-16(11-6-7-23-9-11,14-5-2-8-24-14)10-17-26(21,22)13-4-1-3-12-15(13)19-25-18-12/h1-9,17,20H,10H2/t16-/m0/s1
• InChIKey: VXMXNNHYGMJXOG-INIZCTEOSA-N
• XLogP: 2.56
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 124727906) is N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

What is the SMILES notation for N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The canonical SMILES for N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NC[C@](O)(c1ccoc1)c1cccs1)c1cccc2nsnc12.

What is the InChIKey of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is VXMXNNHYGMJXOG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13N3O4S3/c20-16(11-6-7-23-9-11,14-5-2-8-24-14)10-17-26(21,22)13-4-1-3-12-15(13)19-25-18-12/h1-9,17,20H,10H2/t16-/m0/s1.

What are the key properties of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide?

N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 407.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 124727906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).