5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide

C18H23FN2O5S — CID 56548003

IUPAC5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCCC(C3OCCO3)C2)ccc1F
InChIInChI=1S/C18H23FN2O5S/c1-2-7-20-27(23,24)16-11-13(5-6-15(16)19)17(22)21-8-3-4-14(12-21)18-25-9-10-26-18/h2,5-6,11,14,18,20H,1,3-4,7-10,12H2
InChIKeyVIBZOFKZHSTZKZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.52
Rot. Bonds6

About 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide

5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 56548003) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID56548003
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCCC(C3OCCO3)C2)ccc1F
InChIInChI=1S/C18H23FN2O5S/c1-2-7-20-27(23,24)16-11-13(5-6-15(16)19)17(22)21-8-3-4-14(12-21)18-25-9-10-26-18/h2,5-6,11,14,18,20H,1,3-4,7-10,12H2
InChIKeyVIBZOFKZHSTZKZ-UHFFFAOYSA-N
XLogP1.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55930964
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
CID 9295319
5-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55595841
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329
N-prop-2-enyl-4-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442277
2-fluoro-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 154750779
5-[4-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56586271
4-fluoro-N-prop-2-enyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47162107
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601624
5-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 55913569

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide (CID 56548003) is 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)N2CCCC(C3OCCO3)C2)ccc1F.
What is the InChIKey of 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is VIBZOFKZHSTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-2-7-20-27(23,24)16-11-13(5-6-15(16)19)17(22)21-8-3-4-14(12-21)18-25-9-10-26-18/h2,5-6,11,14,18,20H,1,3-4,7-10,12H2.
What are the key properties of 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide?
5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 398.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 56548003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).