4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide

C26H27N5O6S — CID 124539855

About 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 124539855) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 124539855
• Molecular Formula: C26H27N5O6S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.17
• IUPAC Name: 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide
• SMILES: CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
• InChI: InChI=1S/C26H27N5O6S/c1-38(35,36)30(19-20-5-3-2-4-6-20)23-9-7-21(8-10-23)26(32)28-27-18-22-17-24(31(33)34)11-12-25(22)29-13-15-37-16-14-29/h2-12,17-18H,13-16,19H2,1H3,(H,28,32)/b27-18-
• InChIKey: DCXZXFSDOYTAJW-IMRQLAEWSA-N
• XLogP: 3.16
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide (CID 124539855) is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.

What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

The InChIKey is DCXZXFSDOYTAJW-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-38(35,36)30(19-20-5-3-2-4-6-20)23-9-7-21(8-10-23)26(32)28-27-18-22-17-24(31(33)34)11-12-25(22)29-13-15-37-16-14-29/h2-12,17-18H,13-16,19H2,1H3,(H,28,32)/b27-18-.

What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide?

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 537.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 124539855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).