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

C27H28Cl2N4O7S — CID 71953377

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

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 71953377) has the molecular formula C27H28Cl2N4O7S and a molecular weight of 623.52 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 71953377
• Molecular Formula: C27H28Cl2N4O7S
• Molecular Weight: 623.52 g/mol
• Exact Mass: 622.11
• IUPAC Name: [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: COc1cccc(Cn2nc(C)c(C=CC(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2Cl)c1
• InChI: InChI=1S/C27H28Cl2N4O7S/c1-18-22(27(29)33(31-18)16-19-4-3-5-21(14-19)38-2)7-9-26(35)40-17-25(34)30-20-6-8-23(28)24(15-20)41(36,37)32-10-12-39-13-11-32/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,30,34)
• InChIKey: YKNOYDUKWUXUJP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 129.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.52
LogP ≤ 5	3.77
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-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 71953377) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1cccc(Cn2nc(C)c(C=CC(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2Cl)c1.

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

The InChIKey is YKNOYDUKWUXUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O7S/c1-18-22(27(29)33(31-18)16-19-4-3-5-21(14-19)38-2)7-9-26(35)40-17-25(34)30-20-6-8-23(28)24(15-20)41(36,37)32-10-12-39-13-11-32/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,30,34).

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

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 623.52 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 71953377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).