N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide

C24H33FN2O5S2 — CID 118534613

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN([C@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H33FN2O5S2/c1-18(2)17-27(19(3)20-5-7-21(25)8-6-20)34(30,31)24-11-9-22(10-12-24)32-23-13-15-26(16-14-23)33(4,28)29/h5-12,18-19,23H,13-17H2,1-4H3/t19-/m1/s1
InChIKeyVZQMEYKYXYWTDQ-LJQANCHMSA-N
MW512.67 g/mol
LogP4.04
Rot. Bonds9

About N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (PubChem CID 118534613) has the molecular formula C24H33FN2O5S2 and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
PubChem CID118534613
Molecular FormulaC24H33FN2O5S2
Molecular Weight512.67 g/mol
Exact Mass512.18
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN([C@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H33FN2O5S2/c1-18(2)17-27(19(3)20-5-7-21(25)8-6-20)34(30,31)24-11-9-22(10-12-24)32-23-13-15-26(16-14-23)33(4,28)29/h5-12,18-19,23H,13-17H2,1-4H3/t19-/m1/s1
InChIKeyVZQMEYKYXYWTDQ-LJQANCHMSA-N
XLogP4.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118526818
N-[(4-fluorophenyl)methyl-methylsulfamoyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 85470419
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981
N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118526984
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide
CID 90200437
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
CID 154843466
1-(4-cyclopentyloxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075062
N-cyclopentyl-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 78982767
4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
CID 67448980

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (CID 118534613) is N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is CC(C)CN([C@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The InChIKey is VZQMEYKYXYWTDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33FN2O5S2/c1-18(2)17-27(19(3)20-5-7-21(25)8-6-20)34(30,31)24-11-9-22(10-12-24)32-23-13-15-26(16-14-23)33(4,28)29/h5-12,18-19,23H,13-17H2,1-4H3/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide has a molecular weight of 512.67 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is sourced from PubChem (CID 118534613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).