N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide

C14H22F3NO2S — CID 162648264

IUPACN-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(CC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO2S/c1-9(18-21(19,20)14(15,16)17)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12,18H,2-8H2,1H3
InChIKeyBTJXIFVWOTZTBC-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.42
Rot. Bonds4

About N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 162648264) has the molecular formula C14H22F3NO2S and a molecular weight of 325.40 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID162648264
Molecular FormulaC14H22F3NO2S
Molecular Weight325.40 g/mol
Exact Mass325.13
IUPAC NameN-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(CC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO2S/c1-9(18-21(19,20)14(15,16)17)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12,18H,2-8H2,1H3
InChIKeyBTJXIFVWOTZTBC-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-(1-adamantyl)ethyl)-N''-propylsulfamide
CID 16103194
1-[1-(Sulfamoylamino)ethyl]adamantane
CID 44614287
N-(3,5-dimethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
CID 155124470
N-(3-ethyl-1-adamantyl)-1,1,1-trifluoromethanesulfonamide
CID 177855036
3-amino-4-(2,2-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976181
3-amino-4-(4,4-difluoro-1-adamantyl)butane-1-sulfonic Acid
CID 11976185
N-[2-[2-(aminomethyl)-2-adamantyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 21888274
N-(2-adamantylmethyl)-1,1-difluoromethanesulfonamide
CID 58436034
N-(1-adamantylmethyl)-1,1-difluoromethanesulfonamide
CID 58436051
N-(1-adamantylmethyl)-1,1-difluoroethanesulfonamide
CID 58436072
N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
CID 58961970
N-(1-adamantylmethyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
CID 58961971

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 162648264) is N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide is CC(CC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BTJXIFVWOTZTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO2S/c1-9(18-21(19,20)14(15,16)17)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12,18H,2-8H2,1H3.
What are the key properties of N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 325.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 162648264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).