3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide

C18H14F5N3O4S — CID 6906279

IUPAC3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H14F5N3O4S/c19-13-12(14(20)16(22)17(23)15(13)21)9-24-25-18(27)10-2-1-3-11(8-10)31(28,29)26-4-6-30-7-5-26/h1-3,8-9H,4-7H2,(H,25,27)/b24-9+
InChIKeyYOCZTKMBEOXKIX-PGGKNCGUSA-N
MW463.38 g/mol
LogP2.17
Rot. Bonds5

About 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide

3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide (PubChem CID 6906279) has the molecular formula C18H14F5N3O4S and a molecular weight of 463.38 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
PubChem CID6906279
Molecular FormulaC18H14F5N3O4S
Molecular Weight463.38 g/mol
Exact Mass463.06
IUPAC Name3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H14F5N3O4S/c19-13-12(14(20)16(22)17(23)15(13)21)9-24-25-18(27)10-2-1-3-11(8-10)31(28,29)26-4-6-30-7-5-26/h1-3,8-9H,4-7H2,(H,25,27)/b24-9+
InChIKeyYOCZTKMBEOXKIX-PGGKNCGUSA-N
XLogP2.17
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
The IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide (CID 6906279) is 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide is O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
The InChIKey is YOCZTKMBEOXKIX-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H14F5N3O4S/c19-13-12(14(20)16(22)17(23)15(13)21)9-24-25-18(27)10-2-1-3-11(8-10)31(28,29)26-4-6-30-7-5-26/h1-3,8-9H,4-7H2,(H,25,27)/b24-9+.
What are the key properties of 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide has a molecular weight of 463.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 6906279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).