[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone

C27H25ClN2O5S — CID 149485819

IUPAC[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
SMILESCc1nc2c(S(=O)(=O)Cc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2o1
InChIInChI=1S/C27H25ClN2O5S/c1-18-29-25-23(35-18)7-4-8-24(25)36(33,34)17-19-9-11-20(12-10-19)26(31)30-15-13-27(32,14-16-30)21-5-2-3-6-22(21)28/h2-12,32H,13-17H2,1H3
InChIKeyZEDOAORYBISYMO-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.89
Rot. Bonds5

About [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone (PubChem CID 149485819) has the molecular formula C27H25ClN2O5S and a molecular weight of 525.03 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
PubChem CID149485819
Molecular FormulaC27H25ClN2O5S
Molecular Weight525.03 g/mol
Exact Mass524.12
IUPAC Name[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
SMILESCc1nc2c(S(=O)(=O)Cc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2o1
InChIInChI=1S/C27H25ClN2O5S/c1-18-29-25-23(35-18)7-4-8-24(25)36(33,34)17-19-9-11-20(12-10-19)26(31)30-15-13-27(32,14-16-30)21-5-2-3-6-22(21)28/h2-12,32H,13-17H2,1H3
InChIKeyZEDOAORYBISYMO-UHFFFAOYSA-N
XLogP4.89
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone with MolForge

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Related Compounds

[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone
CID 152867731
[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-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798
1-[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 99836237
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-(naphthalen-1-ylamino)oxyphenyl]methanone
CID 144699624
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-8-fluoroquinoxaline-5-sulfonamide
CID 78427898
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone?
The IUPAC name of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone (CID 149485819) is [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone is Cc1nc2c(S(=O)(=O)Cc3ccc(C(=O)N4CCC(O)(c5ccccc5Cl)CC4)cc3)cccc2o1.
What is the InChIKey of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone?
The InChIKey is ZEDOAORYBISYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5S/c1-18-29-25-23(35-18)7-4-8-24(25)36(33,34)17-19-9-11-20(12-10-19)26(31)30-15-13-27(32,14-16-30)21-5-2-3-6-22(21)28/h2-12,32H,13-17H2,1H3.
What are the key properties of [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone?
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone has a molecular weight of 525.03 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone is sourced from PubChem (CID 149485819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).