methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate

C16H24ClN3O5S — CID 15896080

IUPACmethyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)C(C)C
InChIInChI=1S/C16H24ClN3O5S/c1-11(2)15(16(21)24-3)19-26(22,23)20-8-6-13(7-9-20)25-14-5-4-12(17)10-18-14/h4-5,10-11,13,15,19H,6-9H2,1-3H3/t15-/m1/s1
InChIKeyMLCVNVBFXYHWKF-OAHLLOKOSA-N
MW405.90 g/mol
LogP1.61
Rot. Bonds7

About methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate

methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate (PubChem CID 15896080) has the molecular formula C16H24ClN3O5S and a molecular weight of 405.90 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate
PubChem CID15896080
Molecular FormulaC16H24ClN3O5S
Molecular Weight405.90 g/mol
Exact Mass405.11
IUPAC Namemethyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)C(C)C
InChIInChI=1S/C16H24ClN3O5S/c1-11(2)15(16(21)24-3)19-26(22,23)20-8-6-13(7-9-20)25-14-5-4-12(17)10-18-14/h4-5,10-11,13,15,19H,6-9H2,1-3H3/t15-/m1/s1
InChIKeyMLCVNVBFXYHWKF-OAHLLOKOSA-N
XLogP1.61
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate (CID 15896080) is methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@H](NS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate?
The InChIKey is MLCVNVBFXYHWKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24ClN3O5S/c1-11(2)15(16(21)24-3)19-26(22,23)20-8-6-13(7-9-20)25-14-5-4-12(17)10-18-14/h4-5,10-11,13,15,19H,6-9H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate?
methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate has a molecular weight of 405.90 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 15896080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).