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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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).