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

C23H31FN2O3S — CID 127040908

IUPAC4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN2O3S/c1-18(2)22-6-4-5-7-23(22)29-17-16-26-14-12-20(13-15-26)25(3)30(27,28)21-10-8-19(24)9-11-21/h4-11,18,20H,12-17H2,1-3H3
InChIKeyIUARTZMVOSJCJA-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.11
Rot. Bonds8

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

4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 127040908) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID127040908
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN2O3S/c1-18(2)22-6-4-5-7-23(22)29-17-16-26-14-12-20(13-15-26)25(3)30(27,28)21-10-8-19(24)9-11-21/h4-11,18,20H,12-17H2,1-3H3
InChIKeyIUARTZMVOSJCJA-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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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
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
1'-((4'-Methoxy-[1,1'-biphenyl]-4-yl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308435
1-[1-[4-(2-Methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314266
1-[1-[3-(4-Methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 138627971
1-[1-[2-(4-Methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 138628055
1-[1-[3-(2-Methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 141659837

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (CID 127040908) is 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is IUARTZMVOSJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-18(2)22-6-4-5-7-23(22)29-17-16-26-14-12-20(13-15-26)25(3)30(27,28)21-10-8-19(24)9-11-21/h4-11,18,20H,12-17H2,1-3H3.
What are the key properties of 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
4-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 4-fluoro-N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 127040908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).