[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone

C28H24ClFN2O4S — CID 152867731

IUPAC[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3nc(F)ccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H24ClFN2O4S/c29-23-5-2-1-4-22(23)28(34)14-16-32(17-15-28)27(33)20-10-8-19(9-11-20)18-37(35,36)25-7-3-6-24-21(25)12-13-26(30)31-24/h1-13,34H,14-18H2
InChIKeyTYUHWNINLBZWMD-UHFFFAOYSA-N
MW539.03 g/mol
LogP5.12
Rot. Bonds5

About [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone (PubChem CID 152867731) has the molecular formula C28H24ClFN2O4S and a molecular weight of 539.03 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone
PubChem CID152867731
Molecular FormulaC28H24ClFN2O4S
Molecular Weight539.03 g/mol
Exact Mass538.11
IUPAC Name[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3nc(F)ccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H24ClFN2O4S/c29-23-5-2-1-4-22(23)28(34)14-16-32(17-15-28)27(33)20-10-8-19(9-11-20)18-37(35,36)25-7-3-6-24-21(25)12-13-26(30)31-24/h1-13,34H,14-18H2
InChIKeyTYUHWNINLBZWMD-UHFFFAOYSA-N
XLogP5.12
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
CID 149485819
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-phenylmethanone
CID 174762267
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(naphthalen-1-ylamino)oxyphenyl]methanone
CID 144699624
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-8-fluoroquinoxaline-5-sulfonamide
CID 78427898
[4-[(4-fluoronaphthalen-1-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 153169065
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone?
The IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone (CID 152867731) is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3nc(F)ccc23)cc1)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone?
The InChIKey is TYUHWNINLBZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O4S/c29-23-5-2-1-4-22(23)28(34)14-16-32(17-15-28)27(33)20-10-8-19(9-11-20)18-37(35,36)25-7-3-6-24-21(25)12-13-26(30)31-24/h1-13,34H,14-18H2.
What are the key properties of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone?
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone has a molecular weight of 539.03 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone is sourced from PubChem (CID 152867731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).