[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C20H27FN2O5S — CID 7739790

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O5S/c21-17-5-7-18(8-6-17)29(26,27)23-13-9-16(10-14-23)20(25)28-15-19(24)22-11-3-1-2-4-12-22/h5-8,16H,1-4,9-15H2
InChIKeyWCCAUMBLIHKNAA-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.17
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7739790) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7739790
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27FN2O5S/c21-17-5-7-18(8-6-17)29(26,27)23-13-9-16(10-14-23)20(25)28-15-19(24)22-11-3-1-2-4-12-22/h5-8,16H,1-4,9-15H2
InChIKeyWCCAUMBLIHKNAA-UHFFFAOYSA-N
XLogP2.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566669
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808065
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739748
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793341
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] oxane-4-carboxylate
CID 55375062
[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 7739790) is [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCC(=O)N1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WCCAUMBLIHKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c21-17-5-7-18(8-6-17)29(26,27)23-13-9-16(10-14-23)20(25)28-15-19(24)22-11-3-1-2-4-12-22/h5-8,16H,1-4,9-15H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7739790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).