N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide

C20H21F2N3O5S — CID 42912379

IUPACN-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
SMILESC/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2N3O5S/c1-14(15-5-7-17(8-6-15)30-20(21)22)23-24-19(26)16-3-2-4-18(13-16)31(27,28)25-9-11-29-12-10-25/h2-8,13,20H,9-12H2,1H3,(H,24,26)/b23-14+
InChIKeyPPJVCMCRSKLLKO-OEAKJJBVSA-N
MW453.47 g/mol
LogP2.46
Rot. Bonds7

About N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide

N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 42912379) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID42912379
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC NameN-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
SMILESC/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H21F2N3O5S/c1-14(15-5-7-17(8-6-15)30-20(21)22)23-24-19(26)16-3-2-4-18(13-16)31(27,28)25-9-11-29-12-10-25/h2-8,13,20H,9-12H2,1H3,(H,24,26)/b23-14+
InChIKeyPPJVCMCRSKLLKO-OEAKJJBVSA-N
XLogP2.46
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.46
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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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2340624
4-fluoro-N'-(4-methoxybenzoyl)-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2528547
4-fluoro-N'-[2-(2-fluorophenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2545591
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4085141
4-((2,6-dimethylmorpholino)sulfonyl)-N'-(4-methoxybenzoyl)benzohydrazide
CID 4423007
N'-(1-{4-[2-(4-morpholinyl)ethoxy]phenyl}propylidene)benzohydrazide
CID 5455254
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 6900339
3-(diethylsulfamoyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]benzamide
CID 6900511
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 6901217
N-[(E)-1-(5-methylfuran-2-yl)ethylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 9624780
N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 9659322
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 16555854

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide (CID 42912379) is N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide is C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is PPJVCMCRSKLLKO-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c1-14(15-5-7-17(8-6-15)30-20(21)22)23-24-19(26)16-3-2-4-18(13-16)31(27,28)25-9-11-29-12-10-25/h2-8,13,20H,9-12H2,1H3,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 453.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 42912379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).