[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C27H29ClN4O7S — CID 6235799

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 6235799) has the molecular formula C27H29ClN4O7S and a molecular weight of 589.07 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 6235799
• Molecular Formula: C27H29ClN4O7S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.14
• IUPAC Name: [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2Cl)c1
• InChI: InChI=1S/C27H29ClN4O7S/c1-19-24(27(28)32(30-19)17-20-5-3-7-22(15-20)37-2)9-10-26(34)39-18-25(33)29-21-6-4-8-23(16-21)40(35,36)31-11-13-38-14-12-31/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,29,33)/b10-9+
• InChIKey: IFADYPOVQSBXCG-MDZDMXLPSA-N
• XLogP: 3.12
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 6235799) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1cccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2Cl)c1.

What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is IFADYPOVQSBXCG-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H29ClN4O7S/c1-19-24(27(28)32(30-19)17-20-5-3-7-22(15-20)37-2)9-10-26(34)39-18-25(33)29-21-6-4-8-23(16-21)40(35,36)31-11-13-38-14-12-31/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,29,33)/b10-9+.

What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 589.07 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6235799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).