4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C19H26ClN5O5S3 — CID 173478840

About 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 173478840) has the molecular formula C19H26ClN5O5S3 and a molecular weight of 536.10 g/mol. Its IUPAC name is 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 173478840
• Molecular Formula: C19H26ClN5O5S3
• Molecular Weight: 536.10 g/mol
• Exact Mass: 535.08
• IUPAC Name: 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2cc(Cl)co2)C(C)(C)C)c1O
• InChI: InChI=1S/C19H26ClN5O5S3/c1-6-25(7-2)33(28,29)18-14(26)12(10-31-18)21-16-17(24-32(27)23-16)22-15(19(3,4)5)13-8-11(20)9-30-13/h8-10,15,26H,6-7H2,1-5H3,(H,21,23)(H,22,24)/t15-,32?/m0/s1
• InChIKey: PPVREANYFALRLM-LWZSXFIESA-N
• XLogP: 4.61
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.10
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 173478840) is 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2cc(Cl)co2)C(C)(C)C)c1O.

What is the InChIKey of 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The InChIKey is PPVREANYFALRLM-LWZSXFIESA-N. The full InChI is InChI=1S/C19H26ClN5O5S3/c1-6-25(7-2)33(28,29)18-14(26)12(10-31-18)21-16-17(24-32(27)23-16)22-15(19(3,4)5)13-8-11(20)9-30-13/h8-10,15,26H,6-7H2,1-5H3,(H,21,23)(H,22,24)/t15-,32?/m0/s1.

What are the key properties of 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 536.10 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R)-1-(4-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 173478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).