Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate

C19H27FN2O5S — CID 9221032

IUPACmethyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)F
InChIInChI=1S/C19H27FN2O5S/c1-27-18(23)5-3-2-4-12-21-19(24)15-10-13-22(14-11-15)28(25,26)17-8-6-16(20)7-9-17/h6-9,15H,2-5,10-14H2,1H3,(H,21,24)
InChIKeyYKTPDKCGKSZWKI-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.80
Rot. Bonds10

About Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate

Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate (PubChem CID 9221032) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound NameMethyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate
PubChem CID9221032
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Namemethyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)F
InChIInChI=1S/C19H27FN2O5S/c1-27-18(23)5-3-2-4-12-21-19(24)15-10-13-22(14-11-15)28(25,26)17-8-6-16(20)7-9-17/h6-9,15H,2-5,10-14H2,1H3,(H,21,24)
InChIKeyYKTPDKCGKSZWKI-UHFFFAOYSA-N
XLogP1.80
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity606

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate?
The IUPAC name of Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate (CID 9221032) is methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate.
What is the SMILES notation for Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate?
The canonical SMILES for Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)F.
What is the InChIKey of Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate?
The InChIKey is YKTPDKCGKSZWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-27-18(23)5-3-2-4-12-21-19(24)15-10-13-22(14-11-15)28(25,26)17-8-6-16(20)7-9-17/h6-9,15H,2-5,10-14H2,1H3,(H,21,24).
What are the key properties of Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate?
Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate has a molecular weight of 414.50 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 6-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 9221032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).