2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate

C24H29N3O5S — CID 167151390

IUPAC2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)cc1
InChIInChI=1S/C24H29N3O5S/c1-18-2-8-22(9-3-18)33(30,31)32-17-13-19-10-14-26(15-11-19)20-4-6-21(7-5-20)27-16-12-23(28)25-24(27)29/h2-9,19H,10-17H2,1H3,(H,25,28,29)
InChIKeyWUBFMPWNDPHOAH-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.45
Rot. Bonds7

About 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate

2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 167151390) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID167151390
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)cc1
InChIInChI=1S/C24H29N3O5S/c1-18-2-8-22(9-3-18)33(30,31)32-17-13-19-10-14-26(15-11-19)20-4-6-21(7-5-20)27-16-12-23(28)25-24(27)29/h2-9,19H,10-17H2,1H3,(H,25,28,29)
InChIKeyWUBFMPWNDPHOAH-UHFFFAOYSA-N
XLogP3.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfonylphenyl)-1,3-diazinane-2,4-dione
CID 177010511
1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-4-carbaldehyde
CID 163203491
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 158185948
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
1-[5-[4-(2,2-dimethylpropyl)piperidin-1-yl]-2-pyridinyl]-1,3-diazinane-2,4-dione
CID 178116740
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-methylphenyl]-1,3-diazinane-2,4-dione
CID 166948250
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;1-N,1-N,1-N',1-N'-tetramethylethene-1,1-diamine
CID 91287343
tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 171774159
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
CID 139947969
[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]azetidin-3-yl]methyl 4-methylbenzenesulfonate
CID 163729303
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
1-[4-[3-(dimethoxymethyl)azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 176705955

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate (CID 167151390) is 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is WUBFMPWNDPHOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-18-2-8-22(9-3-18)33(30,31)32-17-13-19-10-14-26(15-11-19)20-4-6-21(7-5-20)27-16-12-23(28)25-24(27)29/h2-9,19H,10-17H2,1H3,(H,25,28,29).
What are the key properties of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate?
2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 471.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167151390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).