N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide

C20H23F2NO3S — CID 8513262

IUPACN-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23F2NO3S/c21-19(22)26-16-3-1-15(2-4-16)18(25)23-17(24)11-27-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,19H,5-11H2,(H,23,24,25)
InChIKeyBESHTVNJWSXQCZ-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide

N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide (PubChem CID 8513262) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide
PubChem CID8513262
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC NameN-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23F2NO3S/c21-19(22)26-16-3-1-15(2-4-16)18(25)23-17(24)11-27-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,19H,5-11H2,(H,23,24,25)
InChIKeyBESHTVNJWSXQCZ-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3689491
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-(2-chloroacetyl)-4-(difluoromethoxy)benzamide
CID 2366971
2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 8513878
4-(difluoromethoxy)-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62518563
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 8018736
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701421
4-(difluoromethoxy)-N-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816704
4-(difluoromethoxy)-N-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 46638484
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673348

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide (CID 8513262) is N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide is O=C(CSC12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide?
The InChIKey is BESHTVNJWSXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c21-19(22)26-16-3-1-15(2-4-16)18(25)23-17(24)11-27-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,19H,5-11H2,(H,23,24,25).
What are the key properties of N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide?
N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide has a molecular weight of 395.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylsulfanyl)acetyl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 8513262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).