N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide

C20H31N3O4S — CID 7280594

IUPACN'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H31N3O4S/c1-4-11-21-19(24)20(25)22-12-10-17-7-5-6-13-23(17)28(26,27)18-14-15(2)8-9-16(18)3/h8-9,14,17H,4-7,10-13H2,1-3H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyKSXMPFBAVFNJID-KRWDZBQOSA-N
MW409.55 g/mol
LogP1.88
Rot. Bonds7

About N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide

N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide (PubChem CID 7280594) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
PubChem CID7280594
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H31N3O4S/c1-4-11-21-19(24)20(25)22-12-10-17-7-5-6-13-23(17)28(26,27)18-14-15(2)8-9-16(18)3/h8-9,14,17H,4-7,10-13H2,1-3H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyKSXMPFBAVFNJID-KRWDZBQOSA-N
XLogP1.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylpropyl)oxamide
CID 18574595
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
CID 41196705
N-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41196894
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196854
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41196897
N-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 41196850
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
CID 63397489
N-butyl-N'-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195310
N-ethyl-N'-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829747
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
N'-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N-(3-methoxypropyl)oxamide
CID 7286481

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide?
The IUPAC name of N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide (CID 7280594) is N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide.
What is the SMILES notation for N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide?
The canonical SMILES for N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide is CCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide?
The InChIKey is KSXMPFBAVFNJID-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-11-21-19(24)20(25)22-12-10-17-7-5-6-13-23(17)28(26,27)18-14-15(2)8-9-16(18)3/h8-9,14,17H,4-7,10-13H2,1-3H3,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide?
N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide has a molecular weight of 409.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide is sourced from PubChem (CID 7280594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).