N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C23H27Cl2F3N2O4S — CID 164862109

IUPACN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCOC1CCN(C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H27Cl2F3N2O4S/c1-2-13-33-17-9-11-30(12-10-17)15-22(16-3-8-20(24)21(25)14-16)29-35(31,32)19-6-4-18(5-7-19)34-23(26,27)28/h3-8,14,17,22,29H,2,9-13,15H2,1H3/t22-/m1/s1
InChIKeyNAJOEGZEJWYPOT-JOCHJYFZSA-N
MW555.45 g/mol
LogP5.80
Rot. Bonds10

About N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862109) has the molecular formula C23H27Cl2F3N2O4S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862109
Molecular FormulaC23H27Cl2F3N2O4S
Molecular Weight555.45 g/mol
Exact Mass554.10
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCOC1CCN(C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H27Cl2F3N2O4S/c1-2-13-33-17-9-11-30(12-10-17)15-22(16-3-8-20(24)21(25)14-16)29-35(31,32)19-6-4-18(5-7-19)34-23(26,27)28/h3-8,14,17,22,29H,2,9-13,15H2,1H3/t22-/m1/s1
InChIKeyNAJOEGZEJWYPOT-JOCHJYFZSA-N
XLogP5.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1360786
1-(4-Chloro-benzyl)-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 651944
1-{3-[Bis(4-chlorophenyl)methoxy]propyl}-4-[4-(trifluoromethoxy)benzene-1-sulfonyl]piperazine
CID 46102613
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide
CID 45275015
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide
CID 45275127
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275768
N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 89343734
2-chloro-N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861798
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861812
Tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 164861818
2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861819
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861822

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862109) is N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CCCOC1CCN(C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NAJOEGZEJWYPOT-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27Cl2F3N2O4S/c1-2-13-33-17-9-11-30(12-10-17)15-22(16-3-8-20(24)21(25)14-16)29-35(31,32)19-6-4-18(5-7-19)34-23(26,27)28/h3-8,14,17,22,29H,2,9-13,15H2,1H3/t22-/m1/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 555.45 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).