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

C23H31FN2O3S — CID 71458647

IUPAC4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN2O3S/c1-18(2)22-5-3-4-6-23(22)29-16-15-26-13-11-19(12-14-26)17-25-30(27,28)21-9-7-20(24)8-10-21/h3-10,18-19,25H,11-17H2,1-2H3
InChIKeyIXEYQNFHDYVRSV-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.02
Rot. Bonds9

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

4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 71458647) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID71458647
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN2O3S/c1-18(2)22-5-3-4-6-23(22)29-16-15-26-13-11-19(12-14-26)17-25-30(27,28)21-9-7-20(24)8-10-21/h3-10,18-19,25H,11-17H2,1-2H3
InChIKeyIXEYQNFHDYVRSV-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 71454999
4-fluoro-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzenesulfonamide
CID 127025243
4-fluoro-N-[1-[3-(2-propan-2-ylphenoxy)propyl]piperidin-4-yl]benzenesulfonamide
CID 145974189
3,4-difluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857639
3-(difluoromethoxy)-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857794
N-((1r,4r)-4-(4-(2-(2-fluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857861
N-((1r,4r)-4-(4-(4-fluoro-2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857863
N-((1r,4r)-4-(4-(5-fluoro-2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857864
4-(difluoromethoxy)-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 44426405
3,4-difluoro-N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
CID 71449643
N-(2-Methoxy-benzyl)-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 648711
1-(4-Methylphenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 2747482

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide (CID 71458647) is 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide is CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is IXEYQNFHDYVRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-18(2)22-5-3-4-6-23(22)29-16-15-26-13-11-19(12-14-26)17-25-30(27,28)21-9-7-20(24)8-10-21/h3-10,18-19,25H,11-17H2,1-2H3.
What are the key properties of 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 434.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71458647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).