N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H22F4N2O4S — CID 164861924

IUPACN-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C20H22F4N2O4S/c1-13(18-12-14(21)2-7-19(18)26-10-8-15(27)9-11-26)25-31(28,29)17-5-3-16(4-6-17)30-20(22,23)24/h2-7,12-13,15,25,27H,8-11H2,1H3/t13-/m0/s1
InChIKeySZHXDUZLUBCDRZ-ZDUSSCGKSA-N
MW462.47 g/mol
LogP3.72
Rot. Bonds6

About N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861924) has the molecular formula C20H22F4N2O4S and a molecular weight of 462.47 g/mol. Its IUPAC name is N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861924
Molecular FormulaC20H22F4N2O4S
Molecular Weight462.47 g/mol
Exact Mass462.12
IUPAC NameN-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C20H22F4N2O4S/c1-13(18-12-14(21)2-7-19(18)26-10-8-15(27)9-11-26)25-31(28,29)17-5-3-16(4-6-17)30-20(22,23)24/h2-7,12-13,15,25,27H,8-11H2,1H3/t13-/m0/s1
InChIKeySZHXDUZLUBCDRZ-ZDUSSCGKSA-N
XLogP3.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethylamino]-2-oxoacetic acid
CID 119034038
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145
1-ethyl-3-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]urea
CID 95760153
1-[4-fluoro-2-[1-[(1-methylpyrrol-2-yl)methylamino]ethyl]phenyl]piperidin-4-ol
CID 111436603
1-[(1R)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3-(2-methoxyethyl)urea
CID 95760155
1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
CID 133454308
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 71921969
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-[(4-fluorophenyl)sulfamoyl]-2-oxo-1H-quinoline-4-carboxamide
CID 155967753
N-[1-[(2S)-1-methylpiperidin-2-yl]propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170430331
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 71921965
tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764863
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861924) is N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1N1CCC(O)CC1.
What is the InChIKey of N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SZHXDUZLUBCDRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F4N2O4S/c1-13(18-12-14(21)2-7-19(18)26-10-8-15(27)9-11-26)25-31(28,29)17-5-3-16(4-6-17)30-20(22,23)24/h2-7,12-13,15,25,27H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 462.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).