4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C30H33ClN4O5S — CID 43879830

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 43879830) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 43879830
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N/N=C/c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H33ClN4O5S/c1-41(38,39)35(20-24-7-5-6-10-28(24)31)26-15-13-23(14-16-26)30(37)34-32-19-22-11-17-27(18-12-22)40-21-29(36)33-25-8-3-2-4-9-25/h5-7,10-19,25H,2-4,8-9,20-21H2,1H3,(H,33,36)(H,34,37)/b32-19+
• InChIKey: FUJZAUQTISTUSM-BIZUNTBRSA-N
• XLogP: 4.90
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 43879830) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N/N=C/c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1.

What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is FUJZAUQTISTUSM-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-41(38,39)35(20-24-7-5-6-10-28(24)31)26-15-13-23(14-16-26)30(37)34-32-19-22-11-17-27(18-12-22)40-21-29(36)33-25-8-3-2-4-9-25/h5-7,10-19,25H,2-4,8-9,20-21H2,1H3,(H,33,36)(H,34,37)/b32-19+.

What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 597.14 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 43879830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).