N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide

C21H31FN2O4S — CID 173136001

IUPACN-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide
SMILESO=C(NCC1CCCCN1S(=O)(=O)c1ccc(F)c(O)c1)C1CCCCCCC1
InChIInChI=1S/C21H31FN2O4S/c22-19-12-11-18(14-20(19)25)29(27,28)24-13-7-6-10-17(24)15-23-21(26)16-8-4-2-1-3-5-9-16/h11-12,14,16-17,25H,1-10,13,15H2,(H,23,26)
InChIKeyRHAWIZSUNCLQIW-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.55
Rot. Bonds5

About N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide

N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide (PubChem CID 173136001) has the molecular formula C21H31FN2O4S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide
PubChem CID173136001
Molecular FormulaC21H31FN2O4S
Molecular Weight426.55 g/mol
Exact Mass426.20
IUPAC NameN-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide
SMILESO=C(NCC1CCCCN1S(=O)(=O)c1ccc(F)c(O)c1)C1CCCCCCC1
InChIInChI=1S/C21H31FN2O4S/c22-19-12-11-18(14-20(19)25)29(27,28)24-13-7-6-10-17(24)15-23-21(26)16-8-4-2-1-3-5-9-16/h11-12,14,16-17,25H,1-10,13,15H2,(H,23,26)
InChIKeyRHAWIZSUNCLQIW-UHFFFAOYSA-N
XLogP3.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide?
The IUPAC name of N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide (CID 173136001) is N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide?
The canonical SMILES for N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide is O=C(NCC1CCCCN1S(=O)(=O)c1ccc(F)c(O)c1)C1CCCCCCC1.
What is the InChIKey of N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide?
The InChIKey is RHAWIZSUNCLQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O4S/c22-19-12-11-18(14-20(19)25)29(27,28)24-13-7-6-10-17(24)15-23-21(26)16-8-4-2-1-3-5-9-16/h11-12,14,16-17,25H,1-10,13,15H2,(H,23,26).
What are the key properties of N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide?
N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide has a molecular weight of 426.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-3-hydroxyphenyl)sulfonylpiperidin-2-yl]methyl]cyclooctanecarboxamide is sourced from PubChem (CID 173136001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).