[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C28H28ClN3O8S2 — CID 4846874

About [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 4846874) has the molecular formula C28H28ClN3O8S2 and a molecular weight of 634.13 g/mol. Its IUPAC name is [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 4846874
• Molecular Formula: C28H28ClN3O8S2
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.10
• IUPAC Name: [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C28H28ClN3O8S2/c1-19(27(33)30-22-6-4-7-23(18-22)41(35,36)31-13-15-39-16-14-31)40-28(34)21-9-10-24(29)26(17-21)42(37,38)32-12-11-20-5-2-3-8-25(20)32/h2-10,17-19H,11-16H2,1H3,(H,30,33)
• InChIKey: CSCSLJZQQUOOSX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The IUPAC name of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 4846874) is [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

What is the SMILES notation for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The InChIKey is CSCSLJZQQUOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O8S2/c1-19(27(33)30-22-6-4-7-23(18-22)41(35,36)31-13-15-39-16-14-31)40-28(34)21-9-10-24(29)26(17-21)42(37,38)32-12-11-20-5-2-3-8-25(20)32/h2-10,17-19H,11-16H2,1H3,(H,30,33).

What are the key properties of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 634.13 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4846874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).