4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide

C33H32ClFN4O4S — CID 42936252

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C33H32ClFN4O4S/c1-24(28-3-2-4-31(21-28)38-17-19-43-20-18-38)36-37-33(40)27-9-5-25(6-10-27)22-39(23-26-7-13-30(35)14-8-26)44(41,42)32-15-11-29(34)12-16-32/h2-16,21H,17-20,22-23H2,1H3,(H,37,40)/b36-24+
InChIKeyIWMKOFYWXKTVQT-XBQJKBNESA-N
MW635.16 g/mol
LogP5.86
Rot. Bonds10

About 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide

4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide (PubChem CID 42936252) has the molecular formula C33H32ClFN4O4S and a molecular weight of 635.16 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide
PubChem CID42936252
Molecular FormulaC33H32ClFN4O4S
Molecular Weight635.16 g/mol
Exact Mass634.18
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C33H32ClFN4O4S/c1-24(28-3-2-4-31(21-28)38-17-19-43-20-18-38)36-37-33(40)27-9-5-25(6-10-27)22-39(23-26-7-13-30(35)14-8-26)44(41,42)32-15-11-29(34)12-16-32/h2-16,21H,17-20,22-23H2,1H3,(H,37,40)/b36-24+
InChIKeyIWMKOFYWXKTVQT-XBQJKBNESA-N
XLogP5.86
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide (CID 42936252) is 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide?
The InChIKey is IWMKOFYWXKTVQT-XBQJKBNESA-N. The full InChI is InChI=1S/C33H32ClFN4O4S/c1-24(28-3-2-4-31(21-28)38-17-19-43-20-18-38)36-37-33(40)27-9-5-25(6-10-27)22-39(23-26-7-13-30(35)14-8-26)44(41,42)32-15-11-29(34)12-16-32/h2-16,21H,17-20,22-23H2,1H3,(H,37,40)/b36-24+.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide?
4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide has a molecular weight of 635.16 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 42936252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).