N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride

C29H32Cl3F3N2O3S — CID 23285332

IUPACN-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CC(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C29H31Cl2F3N2O3S.ClH/c1-35(40(38,39)25-8-3-2-4-9-25)20-22(21-6-5-7-24(30)18-21)12-15-36-16-13-28(37,14-17-36)23-10-11-27(31)26(19-23)29(32,33)34;/h2-11,18-19,22,37H,12-17,20H2,1H3;1H
InChIKeyDROWDECPVVSNDP-UHFFFAOYSA-N
MW652.01 g/mol
LogP7.21
Rot. Bonds9

About N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride

N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 23285332) has the molecular formula C29H32Cl3F3N2O3S and a molecular weight of 652.01 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID23285332
Molecular FormulaC29H32Cl3F3N2O3S
Molecular Weight652.01 g/mol
Exact Mass650.12
IUPAC NameN-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CC(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C29H31Cl2F3N2O3S.ClH/c1-35(40(38,39)25-8-3-2-4-9-25)20-22(21-6-5-7-24(30)18-21)12-15-36-16-13-28(37,14-17-36)23-10-11-27(31)26(19-23)29(32,33)34;/h2-11,18-19,22,37H,12-17,20H2,1H3;1H
InChIKeyDROWDECPVVSNDP-UHFFFAOYSA-N
XLogP7.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.01
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 5481711
N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70263958
N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
CID 5481718
N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 54375731
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
CID 57055817
1-[4,4-bis(3-methylphenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 52918009
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
N-[2-(3-chlorophenyl)-4-(3-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285220
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
CID 70262323

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride (CID 23285332) is N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride is CN(CC(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is DROWDECPVVSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N2O3S.ClH/c1-35(40(38,39)25-8-3-2-4-9-25)20-22(21-6-5-7-24(30)18-21)12-15-36-16-13-28(37,14-17-36)23-10-11-27(31)26(19-23)29(32,33)34;/h2-11,18-19,22,37H,12-17,20H2,1H3;1H.
What are the key properties of N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 652.01 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23285332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).