N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

C21H33N3O4S — CID 18574370

IUPACN'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C21H33N3O4S/c1-16(2)11-13-22-20(25)21(26)23-14-12-18-6-4-5-15-24(18)29(27,28)19-9-7-17(3)8-10-19/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyXIBCGKKNEKQKII-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.21
Rot. Bonds8

About N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide

N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (PubChem CID 18574370) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
PubChem CID18574370
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C21H33N3O4S/c1-16(2)11-13-22-20(25)21(26)23-14-12-18-6-4-5-15-24(18)29(27,28)19-9-7-17(3)8-10-19/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyXIBCGKKNEKQKII-UHFFFAOYSA-N
XLogP2.21
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2R)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylbutyl)oxamide
CID 41196002
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
N'-[(4-chlorophenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574366
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194985
N'-(2-methoxyphenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829706
N-[2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylpropyl)oxamide
CID 18574595
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N-[2-[(2S)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylpropyl)oxamide
CID 11893493
N'-(2-cyanophenyl)-N-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194830
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
N'-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N-methyloxamide
CID 7280249

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The IUPAC name of N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide (CID 18574370) is N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The canonical SMILES for N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCC(C)C)cc1.
What is the InChIKey of N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
The InChIKey is XIBCGKKNEKQKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16(2)11-13-22-20(25)21(26)23-14-12-18-6-4-5-15-24(18)29(27,28)19-9-7-17(3)8-10-19/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide?
N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide has a molecular weight of 423.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbutyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide is sourced from PubChem (CID 18574370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).