tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate

C16H23ClFN3O5S — CID 67126592

IUPACtert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2ncc(S(N)(=O)=O)cc2Cl)CC1
InChIInChI=1S/C16H23ClFN3O5S/c1-15(2,3)26-14(22)21-6-4-16(18,5-7-21)10-25-13-12(17)8-11(9-20-13)27(19,23)24/h8-9H,4-7,10H2,1-3H3,(H2,19,23,24)
InChIKeyLMILVLNNEXGWKD-UHFFFAOYSA-N
MW423.89 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 67126592) has the molecular formula C16H23ClFN3O5S and a molecular weight of 423.89 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID67126592
Molecular FormulaC16H23ClFN3O5S
Molecular Weight423.89 g/mol
Exact Mass423.10
IUPAC Nametert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(COc2ncc(S(N)(=O)=O)cc2Cl)CC1
InChIInChI=1S/C16H23ClFN3O5S/c1-15(2,3)26-14(22)21-6-4-16(18,5-7-21)10-25-13-12(17)8-11(9-20-13)27(19,23)24/h8-9H,4-7,10H2,1-3H3,(H2,19,23,24)
InChIKeyLMILVLNNEXGWKD-UHFFFAOYSA-N
XLogP2.50
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate (CID 67126592) is tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(COc2ncc(S(N)(=O)=O)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is LMILVLNNEXGWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O5S/c1-15(2,3)26-14(22)21-6-4-16(18,5-7-21)10-25-13-12(17)8-11(9-20-13)27(19,23)24/h8-9H,4-7,10H2,1-3H3,(H2,19,23,24).
What are the key properties of tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 423.89 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-5-sulfamoyl-2-pyridinyl)oxymethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67126592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).