6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide

C18H20ClN5O4S2 — CID 142882924

About 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide

6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide (PubChem CID 142882924) has the molecular formula C18H20ClN5O4S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide
• PubChem CID: 142882924
• Molecular Formula: C18H20ClN5O4S2
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.06
• IUPAC Name: 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide
• SMILES: CC[C@@H](NC1=NS(=O)N=C1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)C1C=CC=CC=C1
• InChI: InChI=1S/C18H20ClN5O4S2/c1-2-13(11-7-5-3-4-6-8-11)21-17-18(24-29(26)23-17)22-14-10-9-12(19)16(15(14)25)30(20,27)28/h3-11,13,25H,2H2,1H3,(H,21,23)(H,22,24)(H2,20,27,28)/t13-,29?/m1/s1
• InChIKey: IJKJBDRYUHRLOU-RNHBAAACSA-N
• XLogP: 2.16
• TPSA: 146.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide (CID 142882924) is 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide.

What is the SMILES notation for 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide?

The canonical SMILES for 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide is CC[C@@H](NC1=NS(=O)N=C1Nc1ccc(Cl)c(S(N)(=O)=O)c1O)C1C=CC=CC=C1.

What is the InChIKey of 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide?

The InChIKey is IJKJBDRYUHRLOU-RNHBAAACSA-N. The full InChI is InChI=1S/C18H20ClN5O4S2/c1-2-13(11-7-5-3-4-6-8-11)21-17-18(24-29(26)23-17)22-14-10-9-12(19)16(15(14)25)30(20,27)28/h3-11,13,25H,2H2,1H3,(H,21,23)(H,22,24)(H2,20,27,28)/t13-,29?/m1/s1.

What are the key properties of 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide?

6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide has a molecular weight of 469.98 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[4-[[(1R)-1-cyclohepta-2,4,6-trien-1-ylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 142882924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).