tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride

C31H48Cl2F2N4O8S2 — CID 158298513

IUPACtert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride
SMILESCOc1ccc(S(=O)(=O)C(C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)cn1.COc1ccc(S(=O)(=O)C(C)(F)C2CCNCC2)cn1.Cl.Cl
InChIInChI=1S/C18H27FN2O5S.C13H19FN2O3S.2ClH/c1-17(2,3)26-16(22)21-10-8-13(9-11-21)18(4,19)27(23,24)14-6-7-15(25-5)20-12-14;1-13(14,10-5-7-15-8-6-10)20(17,18)11-3-4-12(19-2)16-9-11;;/h6-7,12-13H,8-11H2,1-5H3;3-4,9-10,15H,5-8H2,1-2H3;2*1H
InChIKeyPNLUPQRPBBQZDI-UHFFFAOYSA-N
MW777.78 g/mol
LogP5.59
Rot. Bonds8

About tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride

tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride (PubChem CID 158298513) has the molecular formula C31H48Cl2F2N4O8S2 and a molecular weight of 777.78 g/mol. Its IUPAC name is tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride
PubChem CID158298513
Molecular FormulaC31H48Cl2F2N4O8S2
Molecular Weight777.78 g/mol
Exact Mass776.23
IUPAC Nametert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride
SMILESCOc1ccc(S(=O)(=O)C(C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)cn1.COc1ccc(S(=O)(=O)C(C)(F)C2CCNCC2)cn1.Cl.Cl
InChIInChI=1S/C18H27FN2O5S.C13H19FN2O3S.2ClH/c1-17(2,3)26-16(22)21-10-8-13(9-11-21)18(4,19)27(23,24)14-6-7-15(25-5)20-12-14;1-13(14,10-5-7-15-8-6-10)20(17,18)11-3-4-12(19-2)16-9-11;;/h6-7,12-13H,8-11H2,1-5H3;3-4,9-10,15H,5-8H2,1-2H3;2*1H
InChIKeyPNLUPQRPBBQZDI-UHFFFAOYSA-N
XLogP5.59
TPSA154.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride with MolForge

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Related Compounds

4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylic acid
CID 122424268
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899
tert-butyl 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylate
CID 122430247
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
4-[(1R)-1-fluoro-1-[[6-(1-fluoroethoxy)-3-pyridinyl]sulfonyl]ethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
CID 134368534
tert-butyl 3-(6-methoxypyridine-3-carbonyl)piperidine-1-carboxylate
CID 164888365
tert-butyl 4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine-1-carboxylate;4-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]piperidine
CID 157276630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride?
The IUPAC name of tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride (CID 158298513) is tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride.
What is the SMILES notation for tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride?
The canonical SMILES for tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride is COc1ccc(S(=O)(=O)C(C)(F)C2CCN(C(=O)OC(C)(C)C)CC2)cn1.COc1ccc(S(=O)(=O)C(C)(F)C2CCNCC2)cn1.Cl.Cl.
What is the InChIKey of tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride?
The InChIKey is PNLUPQRPBBQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O5S.C13H19FN2O3S.2ClH/c1-17(2,3)26-16(22)21-10-8-13(9-11-21)18(4,19)27(23,24)14-6-7-15(25-5)20-12-14;1-13(14,10-5-7-15-8-6-10)20(17,18)11-3-4-12(19-2)16-9-11;;/h6-7,12-13H,8-11H2,1-5H3;3-4,9-10,15H,5-8H2,1-2H3;2*1H.
What are the key properties of tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride?
tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride has a molecular weight of 777.78 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-fluoro-1-[(6-methoxy-3-pyridinyl)sulfonyl]ethyl]piperidine-1-carboxylate;5-(1-fluoro-1-piperidin-4-ylethyl)sulfonyl-2-methoxypyridine;dihydrochloride is sourced from PubChem (CID 158298513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).