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

C19H24ClN5O5S2 — CID 173478827

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

3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 173478827) has the molecular formula C19H24ClN5O5S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 173478827
• Molecular Formula: C19H24ClN5O5S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.09
• IUPAC Name: 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccc(Cl)o2)C(C)(C)C)c1O
• InChI: InChI=1S/C19H24ClN5O5S2/c1-19(2,3)16(12-9-10-14(20)30-12)22-18-17(23-31(27)24-18)21-11-7-6-8-13(15(11)26)32(28,29)25(4)5/h6-10,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-,31?/m0/s1
• InChIKey: XFFBEIOZNUSLOD-YDIHDLSKSA-N
• XLogP: 3.77
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 173478827) is 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccc(Cl)o2)C(C)(C)C)c1O.

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

The InChIKey is XFFBEIOZNUSLOD-YDIHDLSKSA-N. The full InChI is InChI=1S/C19H24ClN5O5S2/c1-19(2,3)16(12-9-10-14(20)30-12)22-18-17(23-31(27)24-18)21-11-7-6-8-13(15(11)26)32(28,29)25(4)5/h6-10,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-,31?/m0/s1.

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

3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 502.02 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 173478827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).