1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one

C16H23FN2O3S — CID 110799513

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C16H23FN2O3S/c1-2-23(21,22)19-11-5-10-18(12-13-19)16(20)9-8-14-6-3-4-7-15(14)17/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyHKDRXGAXMGURKF-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.64
Rot. Bonds5

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one (PubChem CID 110799513) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
PubChem CID110799513
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C16H23FN2O3S/c1-2-23(21,22)19-11-5-10-18(12-13-19)16(20)9-8-14-6-3-4-7-15(14)17/h3-4,6-7H,2,5,8-13H2,1H3
InChIKeyHKDRXGAXMGURKF-UHFFFAOYSA-N
XLogP1.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110603278
3-(2-fluorophenyl)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429151
1-[4-[2-(2-fluorophenyl)ethylsulfonyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110420553
N-tert-butyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811807
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429270
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
3-(2-fluorophenyl)-1-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809653

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one (CID 110799513) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one is CCS(=O)(=O)N1CCCN(C(=O)CCc2ccccc2F)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one?
The InChIKey is HKDRXGAXMGURKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-2-23(21,22)19-11-5-10-18(12-13-19)16(20)9-8-14-6-3-4-7-15(14)17/h3-4,6-7H,2,5,8-13H2,1H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 110799513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).