[2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate

C13H18ClFN2O5S — CID 169187818

IUPAC[2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cnc(C(CCl)OS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H18ClFN2O5S/c1-13(2,3)21-12(18)17-8-5-9(15)11(16-7-8)10(6-14)22-23(4,19)20/h5,7,10H,6H2,1-4H3,(H,17,18)
InChIKeyLAMZJQNGOSFKPL-UHFFFAOYSA-N
MW368.81 g/mol
LogP2.82
Rot. Bonds5

About [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate

[2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate (PubChem CID 169187818) has the molecular formula C13H18ClFN2O5S and a molecular weight of 368.81 g/mol. Its IUPAC name is [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate
PubChem CID169187818
Molecular FormulaC13H18ClFN2O5S
Molecular Weight368.81 g/mol
Exact Mass368.06
IUPAC Name[2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1cnc(C(CCl)OS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H18ClFN2O5S/c1-13(2,3)21-12(18)17-8-5-9(15)11(16-7-8)10(6-14)22-23(4,19)20/h5,7,10H,6H2,1-4H3,(H,17,18)
InChIKeyLAMZJQNGOSFKPL-UHFFFAOYSA-N
XLogP2.82
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate?
The IUPAC name of [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate (CID 169187818) is [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate.
What is the SMILES notation for [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate?
The canonical SMILES for [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate is CC(C)(C)OC(=O)Nc1cnc(C(CCl)OS(C)(=O)=O)c(F)c1.
What is the InChIKey of [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate?
The InChIKey is LAMZJQNGOSFKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O5S/c1-13(2,3)21-12(18)17-8-5-9(15)11(16-7-8)10(6-14)22-23(4,19)20/h5,7,10H,6H2,1-4H3,(H,17,18).
What are the key properties of [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate?
[2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate has a molecular weight of 368.81 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate is sourced from PubChem (CID 169187818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).