1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one

C27H36ClNO4S — CID 58145755

IUPAC1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H36ClNO4S/c1-21(2)34(32,33)19-5-3-4-6-26(30)20-22-7-13-25(14-8-22)29-17-15-27(31,16-18-29)23-9-11-24(28)12-10-23/h7-14,21,31H,3-6,15-20H2,1-2H3
InChIKeyOUSCWCOHQKZJKV-UHFFFAOYSA-N
MW506.11 g/mol
LogP5.32
Rot. Bonds11

About 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one

1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58145755) has the molecular formula C27H36ClNO4S and a molecular weight of 506.11 g/mol. Its IUPAC name is 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58145755
Molecular FormulaC27H36ClNO4S
Molecular Weight506.11 g/mol
Exact Mass505.21
IUPAC Name1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H36ClNO4S/c1-21(2)34(32,33)19-5-3-4-6-26(30)20-22-7-13-25(14-8-22)29-17-15-27(31,16-18-29)23-9-11-24(28)12-10-23/h7-14,21,31H,3-6,15-20H2,1-2H3
InChIKeyOUSCWCOHQKZJKV-UHFFFAOYSA-N
XLogP5.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.11
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
CID 58144917
4-(4-chlorophenyl)-1-[4-(5-methyl-7-propan-2-ylsulfonylheptyl)phenyl]piperidin-4-ol
CID 59549844
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol
CID 59545535
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
CID 59545521
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
4-(4-chlorophenyl)-1-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]piperidin-4-ol
CID 59545807
N-[5-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylanilino]pentyl]propane-2-sulfonamide
CID 70939255
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441
N-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
CID 20630265

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one (CID 58145755) is 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is OUSCWCOHQKZJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClNO4S/c1-21(2)34(32,33)19-5-3-4-6-26(30)20-22-7-13-25(14-8-22)29-17-15-27(31,16-18-29)23-9-11-24(28)12-10-23/h7-14,21,31H,3-6,15-20H2,1-2H3.
What are the key properties of 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one?
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 506.11 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58145755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).