(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide

C22H22ClN5O5S — CID 108818578

About (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide

(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide (PubChem CID 108818578) has the molecular formula C22H22ClN5O5S and a molecular weight of 503.97 g/mol. Its IUPAC name is (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide
• PubChem CID: 108818578
• Molecular Formula: C22H22ClN5O5S
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.10
• IUPAC Name: (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide
• SMILES: CC(=O)N(C(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N)cc1
• InChI: InChI=1S/C22H22ClN5O5S/c1-15(29)28(18-4-2-17(25)3-5-18)22(30)16(13-24)14-26-21-12-19(6-7-20(21)23)34(31,32)27-8-10-33-11-9-27/h2-7,12,14,26H,8-11,25H2,1H3/b16-14-
• InChIKey: FZPYOEZOHLATGR-PEZBUJJGSA-N
• XLogP: 2.34
• TPSA: 145.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide (CID 108818578) is (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide is CC(=O)N(C(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N)cc1.

What is the InChIKey of (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide?

The InChIKey is FZPYOEZOHLATGR-PEZBUJJGSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c1-15(29)28(18-4-2-17(25)3-5-18)22(30)16(13-24)14-26-21-12-19(6-7-20(21)23)34(31,32)27-8-10-33-11-9-27/h2-7,12,14,26H,8-11,25H2,1H3/b16-14-.

What are the key properties of (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide?

(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide has a molecular weight of 503.97 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).