4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one

C12H23FN2O3S — CID 71976651

IUPAC4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1C(=O)CN(S(=O)(=O)CCCF)CC1(C)C
InChIInChI=1S/C12H23FN2O3S/c1-10(2)15-11(16)8-14(9-12(15,3)4)19(17,18)7-5-6-13/h10H,5-9H2,1-4H3
InChIKeyIIAWVRYIGQWYCJ-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.01
Rot. Bonds5

About 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one

4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one (PubChem CID 71976651) has the molecular formula C12H23FN2O3S and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
PubChem CID71976651
Molecular FormulaC12H23FN2O3S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1C(=O)CN(S(=O)(=O)CCCF)CC1(C)C
InChIInChI=1S/C12H23FN2O3S/c1-10(2)15-11(16)8-14(9-12(15,3)4)19(17,18)7-5-6-13/h10H,5-9H2,1-4H3
InChIKeyIIAWVRYIGQWYCJ-UHFFFAOYSA-N
XLogP1.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N,N-di(propan-2-yl)acetamide
CID 136526747
N-methyl-2-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-propan-2-ylpropanamide
CID 137984502
N-methyl-N-[1-[(2S)-2-[methyl(2,2,2-trifluoroethyl)amino]propanoyl]piperidin-4-yl]ethanesulfonamide
CID 164640709
2,2-Dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
CID 126750288
2-Amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one
CID 79793678
2-Tert-butylsulfonyl-1-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 132304351
3-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 132345179
2-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 132376675
2-Methylsulfonyl-1-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 136518586
N-methyl-N-[1-[2-[methyl(2,2,2-trifluoroethyl)amino]propanoyl]piperidin-4-yl]ethanesulfonamide
CID 136536479
4-[(1-Fluorocyclopropyl)methylsulfonyl]-1,3,3-trimethylpiperazin-2-one
CID 137957191
2-[4-(3-Fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 146149172

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one (CID 71976651) is 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one is CC(C)N1C(=O)CN(S(=O)(=O)CCCF)CC1(C)C.
What is the InChIKey of 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
The InChIKey is IIAWVRYIGQWYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O3S/c1-10(2)15-11(16)8-14(9-12(15,3)4)19(17,18)7-5-6-13/h10H,5-9H2,1-4H3.
What are the key properties of 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one?
4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one has a molecular weight of 294.39 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 71976651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).