7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide

C7H12F2N2O2S — CID 132970454

IUPAC7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide
SMILESCC12CCN(S(N)(=O)=O)CC1C2(F)F
InChIInChI=1S/C7H12F2N2O2S/c1-6-2-3-11(14(10,12)13)4-5(6)7(6,8)9/h5H,2-4H2,1H3,(H2,10,12,13)
InChIKeyKHXDJQSZRURDOU-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.17
Rot. Bonds1

About 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide

7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide (PubChem CID 132970454) has the molecular formula C7H12F2N2O2S and a molecular weight of 226.25 g/mol. Its IUPAC name is 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide.

Molecular Properties

Compound Name7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide
PubChem CID132970454
Molecular FormulaC7H12F2N2O2S
Molecular Weight226.25 g/mol
Exact Mass226.06
IUPAC Name7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide
SMILESCC12CCN(S(N)(=O)=O)CC1C2(F)F
InChIInChI=1S/C7H12F2N2O2S/c1-6-2-3-11(14(10,12)13)4-5(6)7(6,8)9/h5H,2-4H2,1H3,(H2,10,12,13)
InChIKeyKHXDJQSZRURDOU-UHFFFAOYSA-N
XLogP0.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide?
The IUPAC name of 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide (CID 132970454) is 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide.
What is the SMILES notation for 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide?
The canonical SMILES for 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide is CC12CCN(S(N)(=O)=O)CC1C2(F)F.
What is the InChIKey of 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide?
The InChIKey is KHXDJQSZRURDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O2S/c1-6-2-3-11(14(10,12)13)4-5(6)7(6,8)9/h5H,2-4H2,1H3,(H2,10,12,13).
What are the key properties of 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide?
7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide has a molecular weight of 226.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-sulfonamide is sourced from PubChem (CID 132970454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).