N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide

C19H26FN3O4S — CID 18574537

IUPACN-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C19H26FN3O4S/c1-3-10-21-18(24)19(25)22-11-9-15-6-4-5-12-23(15)28(26,27)16-7-8-17(20)14(2)13-16/h3,7-8,13,15H,1,4-6,9-12H2,2H3,(H,21,24)(H,22,25)
InChIKeyKKMABZPWPRUYQD-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.49
Rot. Bonds7

About N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide

N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide (PubChem CID 18574537) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide
PubChem CID18574537
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC NameN-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C19H26FN3O4S/c1-3-10-21-18(24)19(25)22-11-9-15-6-4-5-12-23(15)28(26,27)16-7-8-17(20)14(2)13-16/h3,7-8,13,15H,1,4-6,9-12H2,2H3,(H,21,24)(H,22,25)
InChIKeyKKMABZPWPRUYQD-UHFFFAOYSA-N
XLogP1.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide?
The IUPAC name of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide (CID 18574537) is N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide.
What is the SMILES notation for N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide?
The canonical SMILES for N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide is C=CCNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide?
The InChIKey is KKMABZPWPRUYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-3-10-21-18(24)19(25)22-11-9-15-6-4-5-12-23(15)28(26,27)16-7-8-17(20)14(2)13-16/h3,7-8,13,15H,1,4-6,9-12H2,2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide?
N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide has a molecular weight of 411.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-prop-2-enyloxamide is sourced from PubChem (CID 18574537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).