2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C16H22FN3O5S2 — CID 55930964

IUPAC2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1F
InChIInChI=1S/C16H22FN3O5S2/c1-3-8-18-27(24,25)15-10-12(6-7-14(15)17)16(21)20-9-4-5-13(11-20)19-26(2,22)23/h3,6-7,10,13,18-19H,1,4-5,8-9,11H2,2H3
InChIKeyHMPCDAXHCYQOOV-UHFFFAOYSA-N
MW419.50 g/mol
LogP0.44
Rot. Bonds7

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

2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 55930964) has the molecular formula C16H22FN3O5S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID55930964
Molecular FormulaC16H22FN3O5S2
Molecular Weight419.50 g/mol
Exact Mass419.10
IUPAC Name2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1F
InChIInChI=1S/C16H22FN3O5S2/c1-3-8-18-27(24,25)15-10-12(6-7-14(15)17)16(21)20-9-4-5-13(11-20)19-26(2,22)23/h3,6-7,10,13,18-19H,1,4-5,8-9,11H2,2H3
InChIKeyHMPCDAXHCYQOOV-UHFFFAOYSA-N
XLogP0.44
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.44
H-Bond Donors ≤ 52
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
5-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56548003
2-fluoro-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 154750779
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
3-[3-(methanesulfonamido)piperidine-1-carbonyl]benzoic acid
CID 126773299
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329
N-[1-(4-aminobenzoyl)piperidin-3-yl]methanesulfonamide
CID 60945770
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-(1-cyano-2-methylpropyl)piperazine-1-carbonyl]-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 56586271
N-[1-(3,5-dibromobenzoyl)piperidin-3-yl]methanesulfonamide
CID 103907786
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601624
N-prop-2-enyl-4-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442277

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 55930964) is 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is HMPCDAXHCYQOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O5S2/c1-3-8-18-27(24,25)15-10-12(6-7-14(15)17)16(21)20-9-4-5-13(11-20)19-26(2,22)23/h3,6-7,10,13,18-19H,1,4-5,8-9,11H2,2H3.
What are the key properties of 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-(methanesulfonamido)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 55930964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).