N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide

C20H23FN2O4S — CID 154566475

IUPACN-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H]1CN(CCS(=O)(=O)c2ccccc2)CC[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4S/c21-16-8-6-15(7-9-16)20(25)22-18-14-23(11-10-19(18)24)12-13-28(26,27)17-4-2-1-3-5-17/h1-9,18-19,24H,10-14H2,(H,22,25)/t18-,19+/m1/s1
InChIKeySLEVAGGIEKYVGB-MOPGFXCFSA-N
MW406.48 g/mol
LogP1.46
Rot. Bonds6

About N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide

N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide (PubChem CID 154566475) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide
PubChem CID154566475
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H]1CN(CCS(=O)(=O)c2ccccc2)CC[C@@H]1O)c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4S/c21-16-8-6-15(7-9-16)20(25)22-18-14-23(11-10-19(18)24)12-13-28(26,27)17-4-2-1-3-5-17/h1-9,18-19,24H,10-14H2,(H,22,25)/t18-,19+/m1/s1
InChIKeySLEVAGGIEKYVGB-MOPGFXCFSA-N
XLogP1.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[1-(3-phenylpropyl)piperidin-4-yl]benzamide
CID 34799426
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798
N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 19883436
4-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzoic acid
CID 103540436
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-hydroxypiperidin-4-yl]-4-nitrobenzamide
CID 54203120
2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 24734129
2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129325506
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
[3-(benzenesulfonylmethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110661896
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 125445600

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide (CID 154566475) is N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide is O=C(N[C@@H]1CN(CCS(=O)(=O)c2ccccc2)CC[C@@H]1O)c1ccc(F)cc1.
What is the InChIKey of N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide?
The InChIKey is SLEVAGGIEKYVGB-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-16-8-6-15(7-9-16)20(25)22-18-14-23(11-10-19(18)24)12-13-28(26,27)17-4-2-1-3-5-17/h1-9,18-19,24H,10-14H2,(H,22,25)/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide?
N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide has a molecular weight of 406.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypiperidin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 154566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).