N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide

C18H20Cl2FNO4S — CID 140663524

IUPACN-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OC1C2CC3CC1CC(Cl)(C3)C2)c1ccccc1
InChIInChI=1S/C18H20Cl2FNO4S/c19-17-8-11-6-13(9-17)15(14(7-11)10-17)26-18(20,21)27(24,25)22-16(23)12-4-2-1-3-5-12/h1-5,11,13-15H,6-10H2,(H,22,23)
InChIKeyHSKIORQIAIBFID-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.77
Rot. Bonds5

About N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide

N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide (PubChem CID 140663524) has the molecular formula C18H20Cl2FNO4S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide
PubChem CID140663524
Molecular FormulaC18H20Cl2FNO4S
Molecular Weight436.33 g/mol
Exact Mass435.05
IUPAC NameN-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(Cl)OC1C2CC3CC1CC(Cl)(C3)C2)c1ccccc1
InChIInChI=1S/C18H20Cl2FNO4S/c19-17-8-11-6-13(9-17)15(14(7-11)10-17)26-18(20,21)27(24,25)22-16(23)12-4-2-1-3-5-12/h1-5,11,13-15H,6-10H2,(H,22,23)
InChIKeyHSKIORQIAIBFID-UHFFFAOYSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide (CID 140663524) is N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(Cl)OC1C2CC3CC1CC(Cl)(C3)C2)c1ccccc1.
What is the InChIKey of N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide?
The InChIKey is HSKIORQIAIBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FNO4S/c19-17-8-11-6-13(9-17)15(14(7-11)10-17)26-18(20,21)27(24,25)22-16(23)12-4-2-1-3-5-12/h1-5,11,13-15H,6-10H2,(H,22,23).
What are the key properties of N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide?
N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-[(5-chloro-2-adamantyl)oxy]-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140663524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).