N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide

C20H25F2NO3S — CID 7860707

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25F2NO3S/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)23-18(24)16-2-4-17(5-3-16)27(25,26)19(21)22/h2-5,12-15,19H,6-11H2,1H3,(H,23,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyXRWPSIIJFVVPMC-PGBBXINNSA-N
MW397.49 g/mol
LogP4.02
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide

N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide (PubChem CID 7860707) has the molecular formula C20H25F2NO3S and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
PubChem CID7860707
Molecular FormulaC20H25F2NO3S
Molecular Weight397.49 g/mol
Exact Mass397.15
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25F2NO3S/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)23-18(24)16-2-4-17(5-3-16)27(25,26)19(21)22/h2-5,12-15,19H,6-11H2,1H3,(H,23,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyXRWPSIIJFVVPMC-PGBBXINNSA-N
XLogP4.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-4-methanesulfonyl-benzamide
CID 44475368
4-(difluoromethylsulfonyl)-N-(1-phenylethyl)benzamide
CID 4877182
4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4879344
N-cyclohexyl-4-methanesulfonylbenzamide
CID 2456779
N-[3,3-Bis-(4-fluorophenyl)-propyl]-4-methanesulfonyl-benzamide
CID 11976771
N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801524
N-[2-(1-adamantyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454789
N-(4-methylcyclohexyl)-4-methylsulfonylbenzamide
CID 2456765
N-benzhydryl-4-(difluoromethylsulfonyl)benzamide
CID 2713421
N-benzhydryl-3-methylsulfonylbenzamide
CID 2713432
N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide
CID 4883034
N-Adamantan-1-ylmethyl-4-sulfamoyl-benzamide
CID 10315741

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide (CID 7860707) is N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide is C[C@H](NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide?
The InChIKey is XRWPSIIJFVVPMC-PGBBXINNSA-N. The full InChI is InChI=1S/C20H25F2NO3S/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)23-18(24)16-2-4-17(5-3-16)27(25,26)19(21)22/h2-5,12-15,19H,6-11H2,1H3,(H,23,24)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide has a molecular weight of 397.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide is sourced from PubChem (CID 7860707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).