N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C19H28FN3O4S — CID 7280365

IUPACN-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCCCCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O4S/c1-2-3-12-21-18(24)19(25)22-13-11-16-6-4-5-14-23(16)28(26,27)17-9-7-15(20)8-10-17/h7-10,16H,2-6,11-14H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyHYGXBWKAMOMLNN-MRXNPFEDSA-N
MW413.52 g/mol
LogP1.79
Rot. Bonds8

About N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 7280365) has the molecular formula C19H28FN3O4S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID7280365
Molecular FormulaC19H28FN3O4S
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC NameN-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCCCCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O4S/c1-2-3-12-21-18(24)19(25)22-13-11-16-6-4-5-14-23(16)28(26,27)17-9-7-15(20)8-10-17/h7-10,16H,2-6,11-14H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyHYGXBWKAMOMLNN-MRXNPFEDSA-N
XLogP1.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N'-(4-fluorophenyl)-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194512
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41184438
N'-[(2-fluorophenyl)methyl]-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194687
N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194610
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 18574361
N'-[(2-chlorophenyl)methyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194624
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280389
N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194488

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 7280365) is N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is CCCCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is HYGXBWKAMOMLNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28FN3O4S/c1-2-3-12-21-18(24)19(25)22-13-11-16-6-4-5-14-23(16)28(26,27)17-9-7-15(20)8-10-17/h7-10,16H,2-6,11-14H2,1H3,(H,21,24)(H,22,25)/t16-/m1/s1.
What are the key properties of N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 413.52 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 7280365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).