methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate

C22H26N2O5S — CID 26562171

IUPACmethyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-6-12-20(13-7-16)30(27,28)24-14-4-3-5-19(24)15-21(25)23-18-10-8-17(9-11-18)22(26)29-2/h6-13,19H,3-5,14-15H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyQEYQFYRMRJYHMZ-IBGZPJMESA-N
MW430.53 g/mol
LogP3.35
Rot. Bonds6

About methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate

methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate (PubChem CID 26562171) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
PubChem CID26562171
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-16-6-12-20(13-7-16)30(27,28)24-14-4-3-5-19(24)15-21(25)23-18-10-8-17(9-11-18)22(26)29-2/h6-13,19H,3-5,14-15H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyQEYQFYRMRJYHMZ-IBGZPJMESA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 27443569
N-(4-ethylphenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836945
N-(3-chloro-4-methylphenyl)-2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562219
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562158
N-(4-fluorophenyl)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065315
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
N-[4-(dimethylamino)phenyl]-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065249
N-(3,4-dimethoxyphenyl)-2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26842465
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
N-(3-fluoro-4-methylphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836998
2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-phenylacetamide
CID 26562308
2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 26562223

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate (CID 26562171) is methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
The InChIKey is QEYQFYRMRJYHMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-6-12-20(13-7-16)30(27,28)24-14-4-3-5-19(24)15-21(25)23-18-10-8-17(9-11-18)22(26)29-2/h6-13,19H,3-5,14-15H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 26562171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).