1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone

C26H26ClNO5S — CID 162254369

IUPAC1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
SMILESO=C(CO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H26ClNO5S/c27-21-6-8-22(9-7-21)33-23-10-12-24(13-11-23)34(31,32)26(25(30)19-29)14-16-28(17-15-26)18-20-4-2-1-3-5-20/h1-13,29H,14-19H2
InChIKeyHBPATJWKGZBTFK-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.50
Rot. Bonds8

About 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone

1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone (PubChem CID 162254369) has the molecular formula C26H26ClNO5S and a molecular weight of 500.02 g/mol. Its IUPAC name is 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
PubChem CID162254369
Molecular FormulaC26H26ClNO5S
Molecular Weight500.02 g/mol
Exact Mass499.12
IUPAC Name1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone
SMILESO=C(CO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H26ClNO5S/c27-21-6-8-22(9-7-21)33-23-10-12-24(13-11-23)34(31,32)26(25(30)19-29)14-16-28(17-15-26)18-20-4-2-1-3-5-20/h1-13,29H,14-19H2
InChIKeyHBPATJWKGZBTFK-UHFFFAOYSA-N
XLogP4.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone with MolForge

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Related Compounds

4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 11734162
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-ethylpiperidine-4-carboxylic acid
CID 11015396
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-1-prop-2-ynylpiperidine-4-carboxamide
CID 22485255
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
2-hydroxy-1-[4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 162254368
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
methyl 4-[4-(4-chlorophenoxy)phenyl]sulfonyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]piperidine-4-carboxylate
CID 59081069
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone?
The IUPAC name of 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone (CID 162254369) is 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone is O=C(CO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone?
The InChIKey is HBPATJWKGZBTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5S/c27-21-6-8-22(9-7-21)33-23-10-12-24(13-11-23)34(31,32)26(25(30)19-29)14-16-28(17-15-26)18-20-4-2-1-3-5-20/h1-13,29H,14-19H2.
What are the key properties of 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone?
1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone has a molecular weight of 500.02 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-4-[4-(4-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethanone is sourced from PubChem (CID 162254369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).