N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide

C19H22ClF2NO4S — CID 140663539

IUPACN-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)OC(Cl)C12CC3CC(CC(F)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C19H22ClF2NO4S/c20-16(18-7-12-6-13(8-18)10-19(22,9-12)11-18)27-17(21)28(25,26)23-15(24)14-4-2-1-3-5-14/h1-5,12-13,16-17H,6-11H2,(H,23,24)
InChIKeyCTWCKHYNBAOVKV-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.89
Rot. Bonds6

About N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide

N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide (PubChem CID 140663539) has the molecular formula C19H22ClF2NO4S and a molecular weight of 433.90 g/mol. Its IUPAC name is N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide
PubChem CID140663539
Molecular FormulaC19H22ClF2NO4S
Molecular Weight433.90 g/mol
Exact Mass433.09
IUPAC NameN-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)OC(Cl)C12CC3CC(CC(F)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C19H22ClF2NO4S/c20-16(18-7-12-6-13(8-18)10-19(22,9-12)11-18)27-17(21)28(25,26)23-15(24)14-4-2-1-3-5-14/h1-5,12-13,16-17H,6-11H2,(H,23,24)
InChIKeyCTWCKHYNBAOVKV-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.89
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-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide?
The IUPAC name of N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide (CID 140663539) is N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide.
What is the SMILES notation for N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide?
The canonical SMILES for N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide is O=C(NS(=O)(=O)C(F)OC(Cl)C12CC3CC(CC(F)(C3)C1)C2)c1ccccc1.
What is the InChIKey of N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide?
The InChIKey is CTWCKHYNBAOVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2NO4S/c20-16(18-7-12-6-13(8-18)10-19(22,9-12)11-18)27-17(21)28(25,26)23-15(24)14-4-2-1-3-5-14/h1-5,12-13,16-17H,6-11H2,(H,23,24).
What are the key properties of N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide?
N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide has a molecular weight of 433.90 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[chloro-(3-fluoro-1-adamantyl)methoxy]-fluoromethyl]sulfonylbenzamide is sourced from PubChem (CID 140663539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).