N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide

C18H22F3NO2S — CID 122499083

IUPACN-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22F3NO2S/c19-18(20,21)16-4-2-1-3-13(16)10-25(23,24)22-17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17,22H,5-10H2
InChIKeyZXBNSOUVTFFDCU-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.95
Rot. Bonds4

About N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide

N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 122499083) has the molecular formula C18H22F3NO2S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID122499083
Molecular FormulaC18H22F3NO2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC NameN-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22F3NO2S/c19-18(20,21)16-4-2-1-3-13(16)10-25(23,24)22-17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17,22H,5-10H2
InChIKeyZXBNSOUVTFFDCU-UHFFFAOYSA-N
XLogP3.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide (CID 122499083) is N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide is O=S(=O)(Cc1ccccc1C(F)(F)F)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is ZXBNSOUVTFFDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO2S/c19-18(20,21)16-4-2-1-3-13(16)10-25(23,24)22-17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17,22H,5-10H2.
What are the key properties of N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide?
N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 373.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 122499083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).