3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

C23H31FN2O3S — CID 127041258

IUPAC3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C23H31FN2O3S/c1-18(2)22-9-4-5-10-23(22)29-16-15-26-13-11-20(12-14-26)25(3)30(27,28)21-8-6-7-19(24)17-21/h4-10,17-18,20H,11-16H2,1-3H3
InChIKeyPHWAYSNJBMZAQY-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.11
Rot. Bonds8

About 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 127041258) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID127041258
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C23H31FN2O3S/c1-18(2)22-9-4-5-10-23(22)29-16-15-26-13-11-20(12-14-26)25(3)30(27,28)21-8-6-7-19(24)17-21/h4-10,17-18,20H,11-16H2,1-3H3
InChIKeyPHWAYSNJBMZAQY-UHFFFAOYSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (CID 127041258) is 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is PHWAYSNJBMZAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-18(2)22-9-4-5-10-23(22)29-16-15-26-13-11-20(12-14-26)25(3)30(27,28)21-8-6-7-19(24)17-21/h4-10,17-18,20H,11-16H2,1-3H3.
What are the key properties of 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 434.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 127041258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).