7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline

C17H22F3N5O4S — CID 163275087

IUPAC7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline
SMILESCOc1ccc2c(N3CCC(N(CC(O)C(F)(F)F)S(N)(=O)=O)CC3)cnnc2c1
InChIInChI=1S/C17H22F3N5O4S/c1-29-12-2-3-13-14(8-12)23-22-9-15(13)24-6-4-11(5-7-24)25(30(21,27)28)10-16(26)17(18,19)20/h2-3,8-9,11,16,26H,4-7,10H2,1H3,(H2,21,27,28)
InChIKeyBKFDDTDKDDKGHR-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.04
Rot. Bonds6

About 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline

7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline (PubChem CID 163275087) has the molecular formula C17H22F3N5O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline.

Molecular Properties

Compound Name7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline
PubChem CID163275087
Molecular FormulaC17H22F3N5O4S
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC Name7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline
SMILESCOc1ccc2c(N3CCC(N(CC(O)C(F)(F)F)S(N)(=O)=O)CC3)cnnc2c1
InChIInChI=1S/C17H22F3N5O4S/c1-29-12-2-3-13-14(8-12)23-22-9-15(13)24-6-4-11(5-7-24)25(30(21,27)28)10-16(26)17(18,19)20/h2-3,8-9,11,16,26H,4-7,10H2,1H3,(H2,21,27,28)
InChIKeyBKFDDTDKDDKGHR-UHFFFAOYSA-N
XLogP1.04
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline?
The IUPAC name of 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline (CID 163275087) is 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline.
What is the SMILES notation for 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline?
The canonical SMILES for 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline is COc1ccc2c(N3CCC(N(CC(O)C(F)(F)F)S(N)(=O)=O)CC3)cnnc2c1.
What is the InChIKey of 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline?
The InChIKey is BKFDDTDKDDKGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O4S/c1-29-12-2-3-13-14(8-12)23-22-9-15(13)24-6-4-11(5-7-24)25(30(21,27)28)10-16(26)17(18,19)20/h2-3,8-9,11,16,26H,4-7,10H2,1H3,(H2,21,27,28).
What are the key properties of 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline?
7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline has a molecular weight of 449.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[4-[sulfamoyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidin-1-yl]cinnoline is sourced from PubChem (CID 163275087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).