N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C22H35N3O4S — CID 41195310

IUPACN-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCCCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H35N3O4S/c1-5-6-11-23-21(26)22(27)24-12-10-19-9-7-8-13-25(19)30(28,29)20-17(3)14-16(2)15-18(20)4/h14-15,19H,5-13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyFNDQXZMEKAYMLO-IBGZPJMESA-N
MW437.61 g/mol
LogP2.58
Rot. Bonds8

About N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 41195310) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID41195310
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC NameN-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCCCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H35N3O4S/c1-5-6-11-23-21(26)22(27)24-12-10-19-9-7-8-13-25(19)30(28,29)20-17(3)14-16(2)15-18(20)4/h14-15,19H,5-13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyFNDQXZMEKAYMLO-IBGZPJMESA-N
XLogP2.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.58
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-ethyl-N'-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829747
N'-cyclopentyl-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829734
N'-(3,5-dimethylphenyl)-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829739
N'-[(4-methylphenyl)methyl]-N-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195264
N'-[[(2R)-oxolan-2-yl]methyl]-N-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 124836607
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195491
N'-(2,4-difluorophenyl)-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574423
N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
CID 7280594
N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280365
1-phenyl-3-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280470
1-(3-chlorophenyl)-3-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41195346
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 41195310) is N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is CCCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is FNDQXZMEKAYMLO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-5-6-11-23-21(26)22(27)24-12-10-19-9-7-8-13-25(19)30(28,29)20-17(3)14-16(2)15-18(20)4/h14-15,19H,5-13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 437.61 g/mol, XLogP of 2.58, 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-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 41195310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).