6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide

C19H24ClN5O5S2 — CID 173481728

About 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide

6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide (PubChem CID 173481728) has the molecular formula C19H24ClN5O5S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide
• PubChem CID: 173481728
• Molecular Formula: C19H24ClN5O5S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.09
• IUPAC Name: 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide
• SMILES: CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)c1cc(C(C)C)c(C)o1
• InChI: InChI=1S/C19H24ClN5O5S2/c1-5-13(15-8-11(9(2)3)10(4)30-15)22-18-19(25-31(27)24-18)23-14-7-6-12(20)17(16(14)26)32(21,28)29/h6-9,13,26H,5H2,1-4H3,(H,22,24)(H,23,25)(H2,21,28,29)/t13-,31?/m1/s1
• InChIKey: NSYZDOFCWBRXRB-BWFPZVSSSA-N
• XLogP: 3.96
• TPSA: 169.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
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 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide?

The IUPAC name of 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide (CID 173481728) is 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide is CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)c1cc(C(C)C)c(C)o1.

What is the InChIKey of 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide?

The InChIKey is NSYZDOFCWBRXRB-BWFPZVSSSA-N. The full InChI is InChI=1S/C19H24ClN5O5S2/c1-5-13(15-8-11(9(2)3)10(4)30-15)22-18-19(25-31(27)24-18)23-14-7-6-12(20)17(16(14)26)32(21,28)29/h6-9,13,26H,5H2,1-4H3,(H,22,24)(H,23,25)(H2,21,28,29)/t13-,31?/m1/s1.

What are the key properties of 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide?

6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide has a molecular weight of 502.02 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 173481728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).