N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

C17H23N5O4S3 — CID 24854723

About N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 24854723) has the molecular formula C17H23N5O4S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 24854723
• Molecular Formula: C17H23N5O4S3
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.09
• IUPAC Name: N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O
• InChI: InChI=1S/C17H23N5O4S3/c1-5-18-29(24,25)16-12(23)10(9-27-16)19-14-15(22-28-21-14)20-13(17(2,3)4)11-7-6-8-26-11/h6-9,13,18,23H,5H2,1-4H3,(H,19,21)(H,20,22)/t13-/m0/s1
• InChIKey: HFRWOFUMSDAPPS-ZDUSSCGKSA-N
• XLogP: 4.14
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (CID 24854723) is N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O.

What is the InChIKey of N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The InChIKey is HFRWOFUMSDAPPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O4S3/c1-5-18-29(24,25)16-12(23)10(9-27-16)19-14-15(22-28-21-14)20-13(17(2,3)4)11-7-6-8-26-11/h6-9,13,18,23H,5H2,1-4H3,(H,19,21)(H,20,22)/t13-/m0/s1.

What are the key properties of N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 457.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 24854723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).