4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide

C28H24ClFN4O3S — CID 42936240

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C28H24ClFN4O3S/c1-20(24-3-2-16-31-17-24)32-33-28(35)23-8-4-21(5-9-23)18-34(19-22-6-12-26(30)13-7-22)38(36,37)27-14-10-25(29)11-15-27/h2-17H,18-19H2,1H3,(H,33,35)/b32-20+
InChIKeyKNQWZVIECZSPPJ-UZWMFBFFSA-N
MW551.04 g/mol
LogP5.42
Rot. Bonds9

About 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide

4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide (PubChem CID 42936240) has the molecular formula C28H24ClFN4O3S and a molecular weight of 551.04 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
PubChem CID42936240
Molecular FormulaC28H24ClFN4O3S
Molecular Weight551.04 g/mol
Exact Mass550.12
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C28H24ClFN4O3S/c1-20(24-3-2-16-31-17-24)32-33-28(35)23-8-4-21(5-9-23)18-34(19-22-6-12-26(30)13-7-22)38(36,37)27-14-10-25(29)11-15-27/h2-17H,18-19H2,1H3,(H,33,35)/b32-20+
InChIKeyKNQWZVIECZSPPJ-UZWMFBFFSA-N
XLogP5.42
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-(3-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 42936252
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 3900652
N-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 3265838
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
CID 20967378
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 6088841
N-[(Z)-1-[4-(2-methylpropyl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 9059720
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
2-[(4-chlorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-N-hydroxyacetamide
CID 100984436
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
N-[1-(4-tert-butylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4836871
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]pyridine-3-carboxamide
CID 6216886

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide (CID 42936240) is 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
The InChIKey is KNQWZVIECZSPPJ-UZWMFBFFSA-N. The full InChI is InChI=1S/C28H24ClFN4O3S/c1-20(24-3-2-16-31-17-24)32-33-28(35)23-8-4-21(5-9-23)18-34(19-22-6-12-26(30)13-7-22)38(36,37)27-14-10-25(29)11-15-27/h2-17H,18-19H2,1H3,(H,33,35)/b32-20+.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide?
4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide has a molecular weight of 551.04 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(E)-1-pyridin-3-ylethylideneamino]benzamide is sourced from PubChem (CID 42936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).