6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C20H20ClN3O6S — CID 44629059

About 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 44629059) has the molecular formula C20H20ClN3O6S and a molecular weight of 465.92 g/mol. Its IUPAC name is 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 44629059
• Molecular Formula: C20H20ClN3O6S
• Molecular Weight: 465.92 g/mol
• Exact Mass: 465.08
• IUPAC Name: 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
• SMILES: CON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@H](C)c3ccccc3)c(=O)c2=O)c1O
• InChI: InChI=1S/C20H20ClN3O6S/c1-11(12-7-5-4-6-8-12)22-15-16(19(27)18(15)26)23-14-10-9-13(21)20(17(14)25)31(28,29)24(2)30-3/h4-11,22-23,25H,1-3H3/t11-/m1/s1
• InChIKey: HMJPEQOBHMGCOJ-LLVKDONJSA-N
• XLogP: 2.74
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.92
LogP ≤ 5	2.74
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 44629059) is 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@H](C)c3ccccc3)c(=O)c2=O)c1O.

What is the InChIKey of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?

The InChIKey is HMJPEQOBHMGCOJ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClN3O6S/c1-11(12-7-5-4-6-8-12)22-15-16(19(27)18(15)26)23-14-10-9-13(21)20(17(14)25)31(28,29)24(2)30-3/h4-11,22-23,25H,1-3H3/t11-/m1/s1.

What are the key properties of 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?

6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 465.92 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44629059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).