N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C12H16F3NO4S — CID 136542590

IUPACN-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C2C3CCC(O3)C2C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO4S/c1-11(4-5-11)21(18,19)16-10(17)8-6-2-3-7(20-6)9(8)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyDBBKQZPGRJVMKC-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.34
Rot. Bonds3

About N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 136542590) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID136542590
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC NameN-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)C2C3CCC(O3)C2C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO4S/c1-11(4-5-11)21(18,19)16-10(17)8-6-2-3-7(20-6)9(8)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyDBBKQZPGRJVMKC-UHFFFAOYSA-N
XLogP1.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 136542590) is N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC1(S(=O)(=O)NC(=O)C2C3CCC(O3)C2C(F)(F)F)CC1.
What is the InChIKey of N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DBBKQZPGRJVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-11(4-5-11)21(18,19)16-10(17)8-6-2-3-7(20-6)9(8)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17).
What are the key properties of N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 327.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)sulfonyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 136542590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).