[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C30H26BrClN4O6S — CID 3559747

About [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 3559747) has the molecular formula C30H26BrClN4O6S and a molecular weight of 685.98 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 3559747
• Molecular Formula: C30H26BrClN4O6S
• Molecular Weight: 685.98 g/mol
• Exact Mass: 684.04
• IUPAC Name: [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: O=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
• InChI: InChI=1S/C30H26BrClN4O6S/c31-23-9-6-21(7-10-23)30-22(19-36(34-30)24-4-2-1-3-5-24)8-13-29(38)42-20-28(37)33-27-18-25(11-12-26(27)32)43(39,40)35-14-16-41-17-15-35/h1-13,18-19H,14-17,20H2,(H,33,37)
• InChIKey: KJHXMXATBPXNJY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 3559747) is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.

What is the InChIKey of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is KJHXMXATBPXNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrClN4O6S/c31-23-9-6-21(7-10-23)30-22(19-36(34-30)24-4-2-1-3-5-24)8-13-29(38)42-20-28(37)33-27-18-25(11-12-26(27)32)43(39,40)35-14-16-41-17-15-35/h1-13,18-19H,14-17,20H2,(H,33,37).

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

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 685.98 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3559747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).