[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate

C29H33N3O8S2 — CID 98412961

About [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate

[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 98412961) has the molecular formula C29H33N3O8S2 and a molecular weight of 615.73 g/mol. Its IUPAC name is [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
• PubChem CID: 98412961
• Molecular Formula: C29H33N3O8S2
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.17
• IUPAC Name: [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
• SMILES: Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)c1
• InChI: InChI=1S/C29H33N3O8S2/c1-19-5-6-20(2)26(17-19)41(35,36)31-24-11-8-23(9-12-24)29(34)40-22(4)28(33)30-25-10-7-21(3)27(18-25)42(37,38)32-13-15-39-16-14-32/h5-12,17-18,22,31H,13-16H2,1-4H3,(H,30,33)/t22-/m1/s1
• InChIKey: CGNSXUFSCINABV-JOCHJYFZSA-N
• XLogP: 3.62
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?

The IUPAC name of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate (CID 98412961) is [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate.

What is the SMILES notation for [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?

The canonical SMILES for [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2)c1.

What is the InChIKey of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?

The InChIKey is CGNSXUFSCINABV-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N3O8S2/c1-19-5-6-20(2)26(17-19)41(35,36)31-24-11-8-23(9-12-24)29(34)40-22(4)28(33)30-25-10-7-21(3)27(18-25)42(37,38)32-13-15-39-16-14-32/h5-12,17-18,22,31H,13-16H2,1-4H3,(H,30,33)/t22-/m1/s1.

What are the key properties of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?

[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 615.73 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 98412961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).