N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide

C12H18F3NO4S2 — CID 118280982

IUPACN-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(CC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4S2/c13-12(14,15)22(19,20)16-21(17,18)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,16H,1-7H2
InChIKeyKQRZIJMKCBXIDC-UHFFFAOYSA-N
MW361.41 g/mol
LogP1.97
Rot. Bonds4

About N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide

N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 118280982) has the molecular formula C12H18F3NO4S2 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID118280982
Molecular FormulaC12H18F3NO4S2
Molecular Weight361.41 g/mol
Exact Mass361.06
IUPAC NameN-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(CC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4S2/c13-12(14,15)22(19,20)16-21(17,18)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,16H,1-7H2
InChIKeyKQRZIJMKCBXIDC-UHFFFAOYSA-N
XLogP1.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide (CID 118280982) is N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide is O=S(=O)(CC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is KQRZIJMKCBXIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4S2/c13-12(14,15)22(19,20)16-21(17,18)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,16H,1-7H2.
What are the key properties of N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide?
N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 361.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 118280982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).