4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide

C25H26ClFN2O3S2 — CID 156503450

IUPAC4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)c2ccccc2N2CCC(c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C25H26ClFN2O3S2/c1-28(2)34(31,32)21-10-8-20(9-11-21)33(30)25-6-4-3-5-24(25)29-15-13-18(14-16-29)22-12-7-19(26)17-23(22)27/h3-12,17-18H,13-16H2,1-2H3
InChIKeyYYXIWFLQSVPQCI-UHFFFAOYSA-N
MW521.08 g/mol
LogP5.28
Rot. Bonds6

About 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide

4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide (PubChem CID 156503450) has the molecular formula C25H26ClFN2O3S2 and a molecular weight of 521.08 g/mol. Its IUPAC name is 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
PubChem CID156503450
Molecular FormulaC25H26ClFN2O3S2
Molecular Weight521.08 g/mol
Exact Mass520.11
IUPAC Name4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)c2ccccc2N2CCC(c3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C25H26ClFN2O3S2/c1-28(2)34(31,32)21-10-8-20(9-11-21)33(30)25-6-4-3-5-24(25)29-15-13-18(14-16-29)22-12-7-19(26)17-23(22)27/h3-12,17-18H,13-16H2,1-2H3
InChIKeyYYXIWFLQSVPQCI-UHFFFAOYSA-N
XLogP5.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide (CID 156503450) is 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)c2ccccc2N2CCC(c3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is YYXIWFLQSVPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3S2/c1-28(2)34(31,32)21-10-8-20(9-11-21)33(30)25-6-4-3-5-24(25)29-15-13-18(14-16-29)22-12-7-19(26)17-23(22)27/h3-12,17-18H,13-16H2,1-2H3.
What are the key properties of 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide?
4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 521.08 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156503450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).