N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide

C18H10F5N3O3S2 — CID 2389550

IUPACN-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H10F5N3O3S2/c19-13-11(14(20)16(22)17(23)15(13)21)8-24-25-18(27)9-3-5-10(6-4-9)26-31(28,29)12-2-1-7-30-12/h1-8,26H,(H,25,27)
InChIKeyIAONEQOVWVPUEB-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.01
Rot. Bonds6

About N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide

N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 2389550) has the molecular formula C18H10F5N3O3S2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID2389550
Molecular FormulaC18H10F5N3O3S2
Molecular Weight475.42 g/mol
Exact Mass475.01
IUPAC NameN-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H10F5N3O3S2/c19-13-11(14(20)16(22)17(23)15(13)21)8-24-25-18(27)9-3-5-10(6-4-9)26-31(28,29)12-2-1-7-30-12/h1-8,26H,(H,25,27)
InChIKeyIAONEQOVWVPUEB-UHFFFAOYSA-N
XLogP4.01
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
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 N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide (CID 2389550) is N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide is O=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is IAONEQOVWVPUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N3O3S2/c19-13-11(14(20)16(22)17(23)15(13)21)8-24-25-18(27)9-3-5-10(6-4-9)26-31(28,29)12-2-1-7-30-12/h1-8,26H,(H,25,27).
What are the key properties of N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 475.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 2389550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).