7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one

C28H38ClNO4S — CID 58144917

IUPAC7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H38ClNO4S/c1-27(2,3)35(33,34)20-6-4-5-7-26(31)21-22-8-14-25(15-9-22)30-18-16-28(32,17-19-30)23-10-12-24(29)13-11-23/h8-15,32H,4-7,16-21H2,1-3H3
InChIKeyXOQSNNWYRADETB-UHFFFAOYSA-N
MW520.14 g/mol
LogP5.71
Rot. Bonds10

About 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one

7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one (PubChem CID 58144917) has the molecular formula C28H38ClNO4S and a molecular weight of 520.14 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
PubChem CID58144917
Molecular FormulaC28H38ClNO4S
Molecular Weight520.14 g/mol
Exact Mass519.22
IUPAC Name7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H38ClNO4S/c1-27(2,3)35(33,34)20-6-4-5-7-26(31)21-22-8-14-25(15-9-22)30-18-16-28(32,17-19-30)23-10-12-24(29)13-11-23/h8-15,32H,4-7,16-21H2,1-3H3
InChIKeyXOQSNNWYRADETB-UHFFFAOYSA-N
XLogP5.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.14
LogP ≤ 55.71
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

1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol
CID 59545535
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
4-(4-chlorophenyl)-1-[4-(5-methyl-7-propan-2-ylsulfonylheptyl)phenyl]piperidin-4-ol
CID 59549844
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 59545212
N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
CID 58145236
4-(4-chlorophenyl)-1-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]piperidin-4-ol
CID 59545807
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
1-(4-chlorophenyl)-8-hydroxyoctan-2-one
CID 57297680

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one (CID 58144917) is 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one?
The InChIKey is XOQSNNWYRADETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClNO4S/c1-27(2,3)35(33,34)20-6-4-5-7-26(31)21-22-8-14-25(15-9-22)30-18-16-28(32,17-19-30)23-10-12-24(29)13-11-23/h8-15,32H,4-7,16-21H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one has a molecular weight of 520.14 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one is sourced from PubChem (CID 58144917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).