methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate

C20H20N4O6S — CID 22429380

IUPACmethyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C20H20N4O6S/c1-29-20(26)14-5-7-15(8-6-14)21-19(25)13-9-11-24(12-10-13)31(27,28)17-4-2-3-16-18(17)23-30-22-16/h2-8,13H,9-12H2,1H3,(H,21,25)
InChIKeyDGBQEOFIKQUGIB-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.05
Rot. Bonds5

About methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate

methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 22429380) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID22429380
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Namemethyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIInChI=1S/C20H20N4O6S/c1-29-20(26)14-5-7-15(8-6-14)21-19(25)13-9-11-24(12-10-13)31(27,28)17-4-2-3-16-18(17)23-30-22-16/h2-8,13H,9-12H2,1H3,(H,21,25)
InChIKeyDGBQEOFIKQUGIB-UHFFFAOYSA-N
XLogP2.05
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 22429381
N-(4-acetylphenyl)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-3-carboxamide
CID 22430705
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 15996204
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 6619281
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 15989356
methyl 4-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26583106
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 22429355
methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate
CID 43044572
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 92715048
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate (CID 22429380) is methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is DGBQEOFIKQUGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-29-20(26)14-5-7-15(8-6-14)21-19(25)13-9-11-24(12-10-13)31(27,28)17-4-2-3-16-18(17)23-30-22-16/h2-8,13H,9-12H2,1H3,(H,21,25).
What are the key properties of methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 444.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22429380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).