1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid

C19H20ClNO6S — CID 18333820

IUPAC1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CCN1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO6S/c20-14-3-1-2-13(10-14)12-27-16-4-6-17(7-5-16)28(25,26)21-9-8-15(22)11-18(21)19(23)24/h1-7,10,15,18,22H,8-9,11-12H2,(H,23,24)
InChIKeyXGKLGFYKWREPNO-UHFFFAOYSA-N
MW425.89 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid

1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 18333820) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
PubChem CID18333820
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CCN1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO6S/c20-14-3-1-2-13(10-14)12-27-16-4-6-17(7-5-16)28(25,26)21-9-8-15(22)11-18(21)19(23)24/h1-7,10,15,18,22H,8-9,11-12H2,(H,23,24)
InChIKeyXGKLGFYKWREPNO-UHFFFAOYSA-N
XLogP2.52
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid (CID 18333820) is 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid is O=C(O)C1CC(O)CCN1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is XGKLGFYKWREPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c20-14-3-1-2-13(10-14)12-27-16-4-6-17(7-5-16)28(25,26)21-9-8-15(22)11-18(21)19(23)24/h1-7,10,15,18,22H,8-9,11-12H2,(H,23,24).
What are the key properties of 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 425.89 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 18333820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).