methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate

C20H19FN4O5S2 — CID 43044572

IUPACmethyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)ccc1F
InChIInChI=1S/C20H19FN4O5S2/c1-30-20(27)14-11-13(5-6-15(14)21)22-19(26)12-7-9-25(10-8-12)32(28,29)17-4-2-3-16-18(17)24-31-23-16/h2-6,11-12H,7-10H2,1H3,(H,22,26)
InChIKeyPIJDXUIFRRBEHC-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.66
Rot. Bonds5

About methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate

methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate (PubChem CID 43044572) has the molecular formula C20H19FN4O5S2 and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate
PubChem CID43044572
Molecular FormulaC20H19FN4O5S2
Molecular Weight478.53 g/mol
Exact Mass478.08
IUPAC Namemethyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)ccc1F
InChIInChI=1S/C20H19FN4O5S2/c1-30-20(27)14-11-13(5-6-15(14)21)22-19(26)12-7-9-25(10-8-12)32(28,29)17-4-2-3-16-18(17)24-31-23-16/h2-6,11-12H,7-10H2,1H3,(H,22,26)
InChIKeyPIJDXUIFRRBEHC-UHFFFAOYSA-N
XLogP2.66
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate with MolForge

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 3241185
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 22429381
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 71710495
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
CID 22429380
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
CID 92661342
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate (CID 43044572) is methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate is COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)ccc1F.
What is the InChIKey of methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate?
The InChIKey is PIJDXUIFRRBEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S2/c1-30-20(27)14-11-13(5-6-15(14)21)22-19(26)12-7-9-25(10-8-12)32(28,29)17-4-2-3-16-18(17)24-31-23-16/h2-6,11-12H,7-10H2,1H3,(H,22,26).
What are the key properties of methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate?
methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate has a molecular weight of 478.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 43044572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).