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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Related Compounds

(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99962491
(1R,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98115616
(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
CID 154798477
cis-(1S,2R)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 90244633
N-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 167950959
N-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128707268
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128651009
trans-(1R,2R)-1-amino-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride
CID 118159958
N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 154770191
(1S,2R,3S,4R)-3-amino-N-[(1-methylcyclobutyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 167398324
5-cyclopropyl-2-fluoro-N-(1-methylcyclopropyl)sulfonylbenzamide
CID 175921438
trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 70831485

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).