1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

C22H25ClF3NO3S — CID 3841970

IUPAC1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25ClF3NO3S/c1-2-3-4-16-5-8-18(9-6-16)31(29,30)27-13-11-21(28,12-14-27)17-7-10-20(23)19(15-17)22(24,25)26/h5-10,15,28H,2-4,11-14H2,1H3
InChIKeyHRJFTKWGIJTHOM-UHFFFAOYSA-N
MW475.96 g/mol
LogP5.37
Rot. Bonds6

About 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 3841970) has the molecular formula C22H25ClF3NO3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID3841970
Molecular FormulaC22H25ClF3NO3S
Molecular Weight475.96 g/mol
Exact Mass475.12
IUPAC Name1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25ClF3NO3S/c1-2-3-4-16-5-8-18(9-6-16)31(29,30)27-13-11-21(28,12-14-27)17-7-10-20(23)19(15-17)22(24,25)26/h5-10,15,28H,2-4,11-14H2,1H3
InChIKeyHRJFTKWGIJTHOM-UHFFFAOYSA-N
XLogP5.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 4991432
4-(4-chlorophenyl)-1-(4-propylphenyl)sulfonylpiperidin-4-ol
CID 6733445
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
4-(3,4-dichlorophenyl)-1-[4-[4-[4-(3,4-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenoxy]phenyl]sulfonylpiperidin-4-ol
CID 59651084
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3777515
[1-(4-butylphenyl)sulfonyl-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137336937
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 3841970) is 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is CCCCc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is HRJFTKWGIJTHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO3S/c1-2-3-4-16-5-8-18(9-6-16)31(29,30)27-13-11-21(28,12-14-27)17-7-10-20(23)19(15-17)22(24,25)26/h5-10,15,28H,2-4,11-14H2,1H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 475.96 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 3841970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).