(1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C17H22FNO2S — CID 163201499

IUPAC(1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(F)=NCc1ccccc1)C(=O)C2
InChIInChI=1S/C17H22FNO2S/c1-16(2)14-8-9-17(16,15(20)10-14)12-22(18,21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-,17-,22?/m1/s1
InChIKeyIRWHTEKFWJZFKX-RWQWEWIVSA-N
MW323.43 g/mol
LogP3.93
Rot. Bonds4

About (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 163201499) has the molecular formula C17H22FNO2S and a molecular weight of 323.43 g/mol. Its IUPAC name is (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID163201499
Molecular FormulaC17H22FNO2S
Molecular Weight323.43 g/mol
Exact Mass323.14
IUPAC Name(1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(F)=NCc1ccccc1)C(=O)C2
InChIInChI=1S/C17H22FNO2S/c1-16(2)14-8-9-17(16,15(20)10-14)12-22(18,21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-,17-,22?/m1/s1
InChIKeyIRWHTEKFWJZFKX-RWQWEWIVSA-N
XLogP3.93
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 163201499) is (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(F)=NCc1ccccc1)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is IRWHTEKFWJZFKX-RWQWEWIVSA-N. The full InChI is InChI=1S/C17H22FNO2S/c1-16(2)14-8-9-17(16,15(20)10-14)12-22(18,21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-,17-,22?/m1/s1.
What are the key properties of (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 323.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[(N-benzyl-S-fluorosulfonimidoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 163201499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).