N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide

C19H21F2N3O4S2 — CID 18574459

IUPACN'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
SMILESO=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H21F2N3O4S2/c20-13-6-7-16(15(21)12-13)23-19(26)18(25)22-9-8-14-4-1-2-10-24(14)30(27,28)17-5-3-11-29-17/h3,5-7,11-12,14H,1-2,4,8-10H2,(H,22,25)(H,23,26)
InChIKeyJMFCFNAOCMZDJP-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.71
Rot. Bonds6

About N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide

N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide (PubChem CID 18574459) has the molecular formula C19H21F2N3O4S2 and a molecular weight of 457.52 g/mol. Its IUPAC name is N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
PubChem CID18574459
Molecular FormulaC19H21F2N3O4S2
Molecular Weight457.52 g/mol
Exact Mass457.09
IUPAC NameN'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
SMILESO=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H21F2N3O4S2/c20-13-6-7-16(15(21)12-13)23-19(26)18(25)22-9-8-14-4-1-2-10-24(14)30(27,28)17-5-3-11-29-17/h3,5-7,11-12,14H,1-2,4,8-10H2,(H,22,25)(H,23,26)
InChIKeyJMFCFNAOCMZDJP-UHFFFAOYSA-N
XLogP2.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The IUPAC name of N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide (CID 18574459) is N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide is O=C(NCCC1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
The InChIKey is JMFCFNAOCMZDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4S2/c20-13-6-7-16(15(21)12-13)23-19(26)18(25)22-9-8-14-4-1-2-10-24(14)30(27,28)17-5-3-11-29-17/h3,5-7,11-12,14H,1-2,4,8-10H2,(H,22,25)(H,23,26).
What are the key properties of N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide?
N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide has a molecular weight of 457.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-difluorophenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide is sourced from PubChem (CID 18574459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).