1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one

C24H35NO4S — CID 58144066

IUPAC1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCC(=O)CC3)cc2)CC1
InChIInChI=1S/C24H35NO4S/c1-24(2,3)30(28,29)17-19-4-8-20(9-5-19)23(27)16-18-6-10-21(11-7-18)25-14-12-22(26)13-15-25/h6-7,10-11,19-20H,4-5,8-9,12-17H2,1-3H3
InChIKeySPJAUTOKXWWWLW-UHFFFAOYSA-N
MW433.61 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one

1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one (PubChem CID 58144066) has the molecular formula C24H35NO4S and a molecular weight of 433.61 g/mol. Its IUPAC name is 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
PubChem CID58144066
Molecular FormulaC24H35NO4S
Molecular Weight433.61 g/mol
Exact Mass433.23
IUPAC Name1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCC(=O)CC3)cc2)CC1
InChIInChI=1S/C24H35NO4S/c1-24(2,3)30(28,29)17-19-4-8-20(9-5-19)23(27)16-18-6-10-21(11-7-18)25-14-12-22(26)13-15-25/h6-7,10-11,19-20H,4-5,8-9,12-17H2,1-3H3
InChIKeySPJAUTOKXWWWLW-UHFFFAOYSA-N
XLogP3.99
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one?
The IUPAC name of 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one (CID 58144066) is 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one.
What is the SMILES notation for 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one?
The canonical SMILES for 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCC(=O)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one?
The InChIKey is SPJAUTOKXWWWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4S/c1-24(2,3)30(28,29)17-19-4-8-20(9-5-19)23(27)16-18-6-10-21(11-7-18)25-14-12-22(26)13-15-25/h6-7,10-11,19-20H,4-5,8-9,12-17H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one?
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one has a molecular weight of 433.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one is sourced from PubChem (CID 58144066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).