N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C20H31FN4O4S — CID 18574608

IUPACN'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCCN(C)C
InChIInChI=1S/C20H31FN4O4S/c1-15-14-16(21)7-8-18(15)30(28,29)25-12-5-4-6-17(25)9-10-22-19(26)20(27)23-11-13-24(2)3/h7-8,14,17H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyAPBOSWMEMLMUST-UHFFFAOYSA-N
MW442.56 g/mol
LogP0.86
Rot. Bonds8

About N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 18574608) has the molecular formula C20H31FN4O4S and a molecular weight of 442.56 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID18574608
Molecular FormulaC20H31FN4O4S
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC NameN'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCCN(C)C
InChIInChI=1S/C20H31FN4O4S/c1-15-14-16(21)7-8-18(15)30(28,29)25-12-5-4-6-17(25)9-10-22-19(26)20(27)23-11-13-24(2)3/h7-8,14,17H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyAPBOSWMEMLMUST-UHFFFAOYSA-N
XLogP0.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.86
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-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 18574608) is N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCNC(=O)C(=O)NCCN(C)C.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is APBOSWMEMLMUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O4S/c1-15-14-16(21)7-8-18(15)30(28,29)25-12-5-4-6-17(25)9-10-22-19(26)20(27)23-11-13-24(2)3/h7-8,14,17H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 442.56 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 18574608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).