2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H24F2N2O3S — CID 11939718

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H24F2N2O3S/c20-16-3-4-17(21)18(12-16)27(25,26)23-7-5-22(6-8-23)19(24)11-15-10-13-1-2-14(15)9-13/h3-4,12-15H,1-2,5-11H2/t13-,14+,15+/m0/s1
InChIKeyODSWBPSDMDWRHW-RRFJBIMHSA-N
MW398.48 g/mol
LogP2.62
Rot. Bonds4

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 11939718) has the molecular formula C19H24F2N2O3S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID11939718
Molecular FormulaC19H24F2N2O3S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H24F2N2O3S/c20-16-3-4-17(21)18(12-16)27(25,26)23-7-5-22(6-8-23)19(24)11-15-10-13-1-2-14(15)9-13/h3-4,12-15H,1-2,5-11H2/t13-,14+,15+/m0/s1
InChIKeyODSWBPSDMDWRHW-RRFJBIMHSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 47024463
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 98599209
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
2-cyclopentyl-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9302375
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19295318
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55607255

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 11939718) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ODSWBPSDMDWRHW-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H24F2N2O3S/c20-16-3-4-17(21)18(12-16)27(25,26)23-7-5-22(6-8-23)19(24)11-15-10-13-1-2-14(15)9-13/h3-4,12-15H,1-2,5-11H2/t13-,14+,15+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 398.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11939718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).