[5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone

C17H17FN2O3S2 — CID 171680658

IUPAC[5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC2CC1CN2S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3S2/c18-13-5-3-12(4-6-13)11-25(22,23)20-10-14-8-15(20)9-19(14)17(21)16-2-1-7-24-16/h1-7,14-15H,8-11H2
InChIKeyDJVFKNUUGSMLHQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.32
Rot. Bonds4

About [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone

[5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone (PubChem CID 171680658) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone
PubChem CID171680658
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Name[5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC2CC1CN2S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3S2/c18-13-5-3-12(4-6-13)11-25(22,23)20-10-14-8-15(20)9-19(14)17(21)16-2-1-7-24-16/h1-7,14-15H,8-11H2
InChIKeyDJVFKNUUGSMLHQ-UHFFFAOYSA-N
XLogP2.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394433
N-[2-(4-fluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86919860
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 2537042
(2S)-N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24517851
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(thiophene-2-carbonyl)-1,3-oxazolidin-2-yl]methyl]oxamide
CID 7196214
[4-(4-fluorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4278815
[(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903194
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349488
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]thiophene-2-carboxamide
CID 23943166
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
(2R)-N-(3-fluoro-2-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 126004910

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone (CID 171680658) is [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC2CC1CN2S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone?
The InChIKey is DJVFKNUUGSMLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c18-13-5-3-12(4-6-13)11-25(22,23)20-10-14-8-15(20)9-19(14)17(21)16-2-1-7-24-16/h1-7,14-15H,8-11H2.
What are the key properties of [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone?
[5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone has a molecular weight of 380.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylsulfonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 171680658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).