methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate

C19H28N2O5S — CID 3752598

IUPACmethyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-6-5-11-21(12-15)27(24,25)16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,20,22)
InChIKeyXLOBHGGSLPPUSL-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.71
Rot. Bonds6

About methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate

methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate (PubChem CID 3752598) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
PubChem CID3752598
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Namemethyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-6-5-11-21(12-15)27(24,25)16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,20,22)
InChIKeyXLOBHGGSLPPUSL-UHFFFAOYSA-N
XLogP1.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate with MolForge

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Related Compounds

(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 27679269
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(3R)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666449
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate (CID 3752598) is methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate is COC(=O)C(NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate?
The InChIKey is XLOBHGGSLPPUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-6-5-11-21(12-15)27(24,25)16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,20,22).
What are the key properties of methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate?
methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate has a molecular weight of 396.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 3752598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).