[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C19H27FN2O5S — CID 7739748

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-14(2)7-10-21-18(23)13-27-19(24)15-8-11-22(12-9-15)28(25,26)17-5-3-16(20)4-6-17/h3-6,14-15H,7-13H2,1-2H3,(H,21,23)
InChIKeyIJTANZIXIFKMBZ-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.93
Rot. Bonds8

About [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7739748) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7739748
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-14(2)7-10-21-18(23)13-27-19(24)15-8-11-22(12-9-15)28(25,26)17-5-3-16(20)4-6-17/h3-6,14-15H,7-13H2,1-2H3,(H,21,23)
InChIKeyIJTANZIXIFKMBZ-UHFFFAOYSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29325206
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26253343
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
1-(4-acetylphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 27556617
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150889
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940241

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 7739748) is [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(C)CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IJTANZIXIFKMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-14(2)7-10-21-18(23)13-27-19(24)15-8-11-22(12-9-15)28(25,26)17-5-3-16(20)4-6-17/h3-6,14-15H,7-13H2,1-2H3,(H,21,23).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7739748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).