(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid

C16H21NO5S — CID 122105236

IUPAC(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C16H21NO5S/c1-3-15(18)12-6-4-7-13(10-12)23(21,22)17-9-5-8-14(11(17)2)16(19)20/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyVREWZOCLJUUDJN-FZMZJTMJSA-N
MW339.41 g/mol
LogP2.15
Rot. Bonds5

About (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105236) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105236
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C16H21NO5S/c1-3-15(18)12-6-4-7-13(10-12)23(21,22)17-9-5-8-14(11(17)2)16(19)20/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyVREWZOCLJUUDJN-FZMZJTMJSA-N
XLogP2.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
1-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 136554850
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
1-[3-(2,4-dimethylpiperazin-1-yl)sulfonylphenyl]propan-1-one
CID 103823680
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
1-[3-(3-aminopiperidin-1-yl)sulfonylphenyl]propan-1-one;hydrochloride
CID 119959947
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105236) is (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid is CCC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is VREWZOCLJUUDJN-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-3-15(18)12-6-4-7-13(10-12)23(21,22)17-9-5-8-14(11(17)2)16(19)20/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).