(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

C22H27N5O7S — CID 92661296

About (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 92661296) has the molecular formula C22H27N5O7S and a molecular weight of 505.55 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
• PubChem CID: 92661296
• Molecular Formula: C22H27N5O7S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.16
• IUPAC Name: (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
• SMILES: COc1ccc(N([C@@H](C)C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1
• InChI: InChI=1S/C22H27N5O7S/c1-16(26(35(3,31)32)18-4-7-20(33-2)8-5-18)22(28)24-23-15-17-14-19(27(29)30)6-9-21(17)25-10-12-34-13-11-25/h4-9,14-16H,10-13H2,1-3H3,(H,24,28)/b23-15-/t16-/m0/s1
• InChIKey: UMLLIFWOPKZMDP-VBHMAFOESA-N
• XLogP: 1.74
• TPSA: 143.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

The IUPAC name of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (CID 92661296) is (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

What is the SMILES notation for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

The canonical SMILES for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is COc1ccc(N([C@@H](C)C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1.

What is the InChIKey of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

The InChIKey is UMLLIFWOPKZMDP-VBHMAFOESA-N. The full InChI is InChI=1S/C22H27N5O7S/c1-16(26(35(3,31)32)18-4-7-20(33-2)8-5-18)22(28)24-23-15-17-14-19(27(29)30)6-9-21(17)25-10-12-34-13-11-25/h4-9,14-16H,10-13H2,1-3H3,(H,24,28)/b23-15-/t16-/m0/s1.

What are the key properties of (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 505.55 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 92661296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).