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

C22H29FN2O3S — CID 122377930

IUPAC3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H29FN2O3S/c1-17(2)21-8-3-4-9-22(21)28-15-14-25-12-10-19(11-13-25)24-29(26,27)20-7-5-6-18(23)16-20/h3-9,16-17,19,24H,10-15H2,1-2H3
InChIKeyNLHCISCLHSDPBA-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.77
Rot. Bonds8

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

3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 122377930) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID122377930
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H29FN2O3S/c1-17(2)21-8-3-4-9-22(21)28-15-14-25-12-10-19(11-13-25)24-29(26,27)20-7-5-6-18(23)16-20/h3-9,16-17,19,24H,10-15H2,1-2H3
InChIKeyNLHCISCLHSDPBA-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857793
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
5-Methoxy-3-{N-propyl-N-(3-(4-toluenesulfonylamino)propyl]amino}chroman
CID 9980269
3,4-difluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857639
3,4-dimethoxy-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857709
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-(2-(2,2-difluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857862
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (CID 122377930) is 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is NLHCISCLHSDPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-17(2)21-8-3-4-9-22(21)28-15-14-25-12-10-19(11-13-25)24-29(26,27)20-7-5-6-18(23)16-20/h3-9,16-17,19,24H,10-15H2,1-2H3.
What are the key properties of 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 420.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 122377930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).