4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride

C19H16ClF4NO3S — CID 21138810

IUPAC4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride
SMILESO=C(c1c(F)c(F)c(S(=O)(=O)Cl)c(F)c1F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H16ClF4NO3S/c20-29(27,28)18-16(23)14(21)13(15(22)17(18)24)19(26)25-8-6-12(7-9-25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyIZCAFUWBFXYQNP-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.27
Rot. Bonds4

About 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride

4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride (PubChem CID 21138810) has the molecular formula C19H16ClF4NO3S and a molecular weight of 449.85 g/mol. Its IUPAC name is 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride
PubChem CID21138810
Molecular FormulaC19H16ClF4NO3S
Molecular Weight449.85 g/mol
Exact Mass449.05
IUPAC Name4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride
SMILESO=C(c1c(F)c(F)c(S(=O)(=O)Cl)c(F)c1F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H16ClF4NO3S/c20-29(27,28)18-16(23)14(21)13(15(22)17(18)24)19(26)25-8-6-12(7-9-25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyIZCAFUWBFXYQNP-UHFFFAOYSA-N
XLogP4.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
CID 159975613
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane
CID 158798023
[4-[(4-phenylphenyl)methyl]piperidin-1-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 46086891
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 21138806
[4-(4-benzylpiperidin-1-yl)sulfonyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 20958540
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 26590906
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
(4-benzylpiperidin-1-yl)-[2-(trifluoromethylsulfonyl)-3-pyridinyl]methanone
CID 47087921
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride?
The IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride (CID 21138810) is 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride?
The canonical SMILES for 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride is O=C(c1c(F)c(F)c(S(=O)(=O)Cl)c(F)c1F)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride?
The InChIKey is IZCAFUWBFXYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4NO3S/c20-29(27,28)18-16(23)14(21)13(15(22)17(18)24)19(26)25-8-6-12(7-9-25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride?
4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride has a molecular weight of 449.85 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidine-1-carbonyl)-2,3,5,6-tetrafluorobenzenesulfonyl chloride is sourced from PubChem (CID 21138810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).