N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide

C23H30FNO4S — CID 140761434

IUPACN-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(OCC12CC3CC(CC(C3)C1)C2)C1CCC1)c1ccccc1
InChIInChI=1S/C23H30FNO4S/c24-23(20-7-4-8-20,30(27,28)25-21(26)19-5-2-1-3-6-19)29-15-22-12-16-9-17(13-22)11-18(10-16)14-22/h1-3,5-6,16-18,20H,4,7-15H2,(H,25,26)
InChIKeyBTGCIJNUWVYXQI-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.40
Rot. Bonds7

About N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide

N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide (PubChem CID 140761434) has the molecular formula C23H30FNO4S and a molecular weight of 435.56 g/mol. Its IUPAC name is N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide
PubChem CID140761434
Molecular FormulaC23H30FNO4S
Molecular Weight435.56 g/mol
Exact Mass435.19
IUPAC NameN-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)C(F)(OCC12CC3CC(CC(C3)C1)C2)C1CCC1)c1ccccc1
InChIInChI=1S/C23H30FNO4S/c24-23(20-7-4-8-20,30(27,28)25-21(26)19-5-2-1-3-6-19)29-15-22-12-16-9-17(13-22)11-18(10-16)14-22/h1-3,5-6,16-18,20H,4,7-15H2,(H,25,26)
InChIKeyBTGCIJNUWVYXQI-UHFFFAOYSA-N
XLogP4.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide?
The IUPAC name of N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide (CID 140761434) is N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide.
What is the SMILES notation for N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide?
The canonical SMILES for N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide is O=C(NS(=O)(=O)C(F)(OCC12CC3CC(CC(C3)C1)C2)C1CCC1)c1ccccc1.
What is the InChIKey of N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide?
The InChIKey is BTGCIJNUWVYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO4S/c24-23(20-7-4-8-20,30(27,28)25-21(26)19-5-2-1-3-6-19)29-15-22-12-16-9-17(13-22)11-18(10-16)14-22/h1-3,5-6,16-18,20H,4,7-15H2,(H,25,26).
What are the key properties of N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide?
N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide has a molecular weight of 435.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethoxy-cyclobutyl-fluoromethyl)sulfonylbenzamide is sourced from PubChem (CID 140761434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).