1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid

C14H18ClNO5S — CID 138014607

IUPAC1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)C1(O)CCCN(S(=O)(=O)CCc2cccc(Cl)c2)C1
InChIInChI=1S/C14H18ClNO5S/c15-12-4-1-3-11(9-12)5-8-22(20,21)16-7-2-6-14(19,10-16)13(17)18/h1,3-4,9,19H,2,5-8,10H2,(H,17,18)
InChIKeyRWTGCAIVDSODFS-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.12
Rot. Bonds5

About 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid

1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid (PubChem CID 138014607) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid
PubChem CID138014607
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)C1(O)CCCN(S(=O)(=O)CCc2cccc(Cl)c2)C1
InChIInChI=1S/C14H18ClNO5S/c15-12-4-1-3-11(9-12)5-8-22(20,21)16-7-2-6-14(19,10-16)13(17)18/h1,3-4,9,19H,2,5-8,10H2,(H,17,18)
InChIKeyRWTGCAIVDSODFS-UHFFFAOYSA-N
XLogP1.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122071062
N-[2-(3-chlorophenyl)ethyl]-3-piperidin-1-ylsulfonylpropanamide
CID 110342653
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 125003520
N-[(3-chlorophenyl)methyl]pyrrolidine-1-sulfonamide
CID 127505072
7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane
CID 118742677
7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 118742676
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146305
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid (CID 138014607) is 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid is O=C(O)C1(O)CCCN(S(=O)(=O)CCc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid?
The InChIKey is RWTGCAIVDSODFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c15-12-4-1-3-11(9-12)5-8-22(20,21)16-7-2-6-14(19,10-16)13(17)18/h1,3-4,9,19H,2,5-8,10H2,(H,17,18).
What are the key properties of 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid?
1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid has a molecular weight of 347.82 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethylsulfonyl]-3-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 138014607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).