methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate

C19H27FN2O5S — CID 55406804

IUPACmethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H27FN2O5S/c1-13(2)11-17(19(24)27-3)21-18(23)14-5-4-10-22(12-14)28(25,26)16-8-6-15(20)7-9-16/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,21,23)
InChIKeyJPBPTEISSARSKU-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.93
Rot. Bonds7

About methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate

methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 55406804) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate
PubChem CID55406804
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H27FN2O5S/c1-13(2)11-17(19(24)27-3)21-18(23)14-5-4-10-22(12-14)28(25,26)16-8-6-15(20)7-9-16/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,21,23)
InChIKeyJPBPTEISSARSKU-UHFFFAOYSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

Analyze methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate
CID 9278157
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
methyl 2-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 51276366
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
(3R)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40961581
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41025315
methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 42569004
methyl 2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 71949794
methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598
methyl (2R)-4-methyl-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]pentanoate
CID 9404670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate (CID 55406804) is methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is JPBPTEISSARSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-13(2)11-17(19(24)27-3)21-18(23)14-5-4-10-22(12-14)28(25,26)16-8-6-15(20)7-9-16/h6-9,13-14,17H,4-5,10-12H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 414.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 55406804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).