(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C16H22FNO5S — CID 135101396

IUPAC(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)c(F)c2)C[C@H]1O
InChIInChI=1S/C16H22FNO5S/c1-3-6-16(15(20)21)7-8-18(10-14(16)19)24(22,23)12-5-4-11(2)13(17)9-12/h4-5,9,14,19H,3,6-8,10H2,1-2H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyLQKIZLCLXUVKFX-ZBFHGGJFSA-N
MW359.42 g/mol
LogP1.76
Rot. Bonds5

About (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135101396) has the molecular formula C16H22FNO5S and a molecular weight of 359.42 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135101396
Molecular FormulaC16H22FNO5S
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Name(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)c(F)c2)C[C@H]1O
InChIInChI=1S/C16H22FNO5S/c1-3-6-16(15(20)21)7-8-18(10-14(16)19)24(22,23)12-5-4-11(2)13(17)9-12/h4-5,9,14,19H,3,6-8,10H2,1-2H3,(H,20,21)/t14-,16+/m1/s1
InChIKeyLQKIZLCLXUVKFX-ZBFHGGJFSA-N
XLogP1.76
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 135115337
(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131915170
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135113448
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 167934091
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135101396) is (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)c(F)c2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is LQKIZLCLXUVKFX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H22FNO5S/c1-3-6-16(15(20)21)7-8-18(10-14(16)19)24(22,23)12-5-4-11(2)13(17)9-12/h4-5,9,14,19H,3,6-8,10H2,1-2H3,(H,20,21)/t14-,16+/m1/s1.
What are the key properties of (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135101396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).