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

C22H26N2O6S — CID 27443569

IUPACmethyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-29-19-10-12-20(13-11-19)31(27,28)24-14-4-3-5-18(24)15-21(25)23-17-8-6-16(7-9-17)22(26)30-2/h6-13,18H,3-5,14-15H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyAVKXGIQBLZVFAX-SFHVURJKSA-N
MW446.53 g/mol
LogP3.05
Rot. Bonds7

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

methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate (PubChem CID 27443569) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
PubChem CID27443569
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namemethyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26N2O6S/c1-29-19-10-12-20(13-11-19)31(27,28)24-14-4-3-5-18(24)15-21(25)23-17-8-6-16(7-9-17)22(26)30-2/h6-13,18H,3-5,14-15H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyAVKXGIQBLZVFAX-SFHVURJKSA-N
XLogP3.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 26562171
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
N-(3-fluoro-4-methylphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836998
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562376
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
N-cycloheptyl-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826844
N-(2,5-dimethoxyphenyl)-2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 26562340
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5169215
N-(2,5-dimethoxyphenyl)-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826823
N-(4-fluorophenyl)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065315

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate (CID 27443569) is methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
The InChIKey is AVKXGIQBLZVFAX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-29-19-10-12-20(13-11-19)31(27,28)24-14-4-3-5-18(24)15-21(25)23-17-8-6-16(7-9-17)22(26)30-2/h6-13,18H,3-5,14-15H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate has a molecular weight of 446.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27443569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).