N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide

C16H23FN2O3S — CID 113145953

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCCCCC1)c1cccc(F)c1
InChIInChI=1S/C16H23FN2O3S/c1-23(21,22)19(15-8-6-7-14(17)13-15)12-9-16(20)18-10-4-2-3-5-11-18/h6-8,13H,2-5,9-12H2,1H3
InChIKeyBJHHPUNNZVKNDP-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.38
Rot. Bonds5

About N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide

N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide (PubChem CID 113145953) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
PubChem CID113145953
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCCCCC1)c1cccc(F)c1
InChIInChI=1S/C16H23FN2O3S/c1-23(21,22)19(15-8-6-7-14(17)13-15)12-9-16(20)18-10-4-2-3-5-11-18/h6-8,13H,2-5,9-12H2,1H3
InChIKeyBJHHPUNNZVKNDP-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113145908
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 113145245
N-(3-fluorophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 113132342
N-(3-chloro-4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113144245
N-(4-oxo-4-pyrrolidin-1-ylbutyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53278261
N-(3-oxo-3-piperidin-1-ylpropyl)-N-(4-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 113145791
N-(3-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 3154525
N-(3-methylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113141742
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
N-(3-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113141792
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1006889

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide (CID 113145953) is N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(CCC(=O)N1CCCCCC1)c1cccc(F)c1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide?
The InChIKey is BJHHPUNNZVKNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-23(21,22)19(15-8-6-7-14(17)13-15)12-9-16(20)18-10-4-2-3-5-11-18/h6-8,13H,2-5,9-12H2,1H3.
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide has a molecular weight of 342.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 113145953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).