4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide

C25H26ClFN2O3S — CID 46048430

IUPAC4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H26ClFN2O3S/c1-32-24-10-2-19(3-11-24)18-28-16-14-23(15-17-28)29(22-8-6-21(27)7-9-22)33(30,31)25-12-4-20(26)5-13-25/h2-13,23H,14-18H2,1H3
InChIKeyLOHHVAIMXWOENJ-UHFFFAOYSA-N
MW489.01 g/mol
LogP5.35
Rot. Bonds7

About 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide

4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 46048430) has the molecular formula C25H26ClFN2O3S and a molecular weight of 489.01 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID46048430
Molecular FormulaC25H26ClFN2O3S
Molecular Weight489.01 g/mol
Exact Mass488.13
IUPAC Name4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H26ClFN2O3S/c1-32-24-10-2-19(3-11-24)18-28-16-14-23(15-17-28)29(22-8-6-21(27)7-9-22)33(30,31)25-12-4-20(26)5-13-25/h2-13,23H,14-18H2,1H3
InChIKeyLOHHVAIMXWOENJ-UHFFFAOYSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.01
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide (CID 46048430) is 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide is COc1ccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is LOHHVAIMXWOENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3S/c1-32-24-10-2-19(3-11-24)18-28-16-14-23(15-17-28)29(22-8-6-21(27)7-9-22)33(30,31)25-12-4-20(26)5-13-25/h2-13,23H,14-18H2,1H3.
What are the key properties of 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide?
4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 489.01 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 46048430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).