6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C21H26ClN5O4S2 — CID 173479186

About 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 173479186) has the molecular formula C21H26ClN5O4S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 173479186
• Molecular Formula: C21H26ClN5O4S2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.11
• IUPAC Name: 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccccc2)C(C)(C)C)c1O
• InChI: InChI=1S/C21H26ClN5O4S2/c1-21(2,3)18(13-9-7-6-8-10-13)24-20-19(25-32(29)26-20)23-15-12-11-14(22)17(16(15)28)33(30,31)27(4)5/h6-12,18,28H,1-5H3,(H,23,25)(H,24,26)/t18-,32?/m0/s1
• InChIKey: OXPVRBNRORSJHZ-DVYMHAMMSA-N
• XLogP: 4.18
• TPSA: 133.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 173479186) is 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccccc2)C(C)(C)C)c1O.

What is the InChIKey of 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The InChIKey is OXPVRBNRORSJHZ-DVYMHAMMSA-N. The full InChI is InChI=1S/C21H26ClN5O4S2/c1-21(2,3)18(13-9-7-6-8-10-13)24-20-19(25-32(29)26-20)23-15-12-11-14(22)17(16(15)28)33(30,31)27(4)5/h6-12,18,28H,1-5H3,(H,23,25)(H,24,26)/t18-,32?/m0/s1.

What are the key properties of 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 512.06 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 173479186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).