6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

C21H28ClN3O6S — CID 59327349

About 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide

6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (PubChem CID 59327349) has the molecular formula C21H28ClN3O6S and a molecular weight of 485.99 g/mol. Its IUPAC name is 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
• PubChem CID: 59327349
• Molecular Formula: C21H28ClN3O6S
• Molecular Weight: 485.99 g/mol
• Exact Mass: 485.14
• IUPAC Name: 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
• SMILES: CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)CC)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1
• InChI: InChI=1S/C21H28ClN3O6S/c1-5-13(15-10-7-11(3)31-15)23-16-17(20(28)19(16)27)24-14-9-8-12(22)21(18(14)26)32(29,30)25(4)6-2/h8-9,11,13,15,23-24,26H,5-7,10H2,1-4H3/t11-,13-,15-/m1/s1
• InChIKey: WNTAPFNMTOOFNU-UXIGCNINSA-N
• XLogP: 2.78
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.99
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?

The IUPAC name of 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide (CID 59327349) is 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide.

What is the SMILES notation for 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?

The canonical SMILES for 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is CC[C@@H](Nc1c(Nc2ccc(Cl)c(S(=O)(=O)N(C)CC)c2O)c(=O)c1=O)[C@H]1CC[C@@H](C)O1.

What is the InChIKey of 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?

The InChIKey is WNTAPFNMTOOFNU-UXIGCNINSA-N. The full InChI is InChI=1S/C21H28ClN3O6S/c1-5-13(15-10-7-11(3)31-15)23-16-17(20(28)19(16)27)24-14-9-8-12(22)21(18(14)26)32(29,30)25(4)6-2/h8-9,11,13,15,23-24,26H,5-7,10H2,1-4H3/t11-,13-,15-/m1/s1.

What are the key properties of 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide?

6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide has a molecular weight of 485.99 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59327349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).