4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

C22H29FN2O4S — CID 127026120

IUPAC4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN2O4S/c1-17(2)29-22-6-4-3-5-21(22)28-16-15-25-13-11-19(12-14-25)24-30(26,27)20-9-7-18(23)8-10-20/h3-10,17,19,24H,11-16H2,1-2H3
InChIKeyZVGHDLSDCKYYQR-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.43
Rot. Bonds9

About 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 127026120) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID127026120
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN2O4S/c1-17(2)29-22-6-4-3-5-21(22)28-16-15-25-13-11-19(12-14-25)24-30(26,27)20-9-7-18(23)8-10-20/h3-10,17,19,24H,11-16H2,1-2H3
InChIKeyZVGHDLSDCKYYQR-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (CID 127026120) is 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is CC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is ZVGHDLSDCKYYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-17(2)29-22-6-4-3-5-21(22)28-16-15-25-13-11-19(12-14-25)24-30(26,27)20-9-7-18(23)8-10-20/h3-10,17,19,24H,11-16H2,1-2H3.
What are the key properties of 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 436.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 127026120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).