[1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate

C18H24N2O5S — CID 174675920

IUPAC[1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate
SMILESC=CC(c1ccc(CN)cc1)S(=O)(=O)C(CC1CNCCC1=O)OC=O
InChIInChI=1S/C18H24N2O5S/c1-2-17(14-5-3-13(10-19)4-6-14)26(23,24)18(25-12-21)9-15-11-20-8-7-16(15)22/h2-6,12,15,17-18,20H,1,7-11,19H2
InChIKeyOMBPCYKNSXWUAH-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.86
Rot. Bonds9

About [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate

[1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate (PubChem CID 174675920) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate.

Molecular Properties

Compound Name[1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate
PubChem CID174675920
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate
SMILESC=CC(c1ccc(CN)cc1)S(=O)(=O)C(CC1CNCCC1=O)OC=O
InChIInChI=1S/C18H24N2O5S/c1-2-17(14-5-3-13(10-19)4-6-14)26(23,24)18(25-12-21)9-15-11-20-8-7-16(15)22/h2-6,12,15,17-18,20H,1,7-11,19H2
InChIKeyOMBPCYKNSXWUAH-UHFFFAOYSA-N
XLogP0.86
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate 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

2-[4-[1-(4-Methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
CID 175377371

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate?
The IUPAC name of [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate (CID 174675920) is [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate.
What is the SMILES notation for [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate?
The canonical SMILES for [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate is C=CC(c1ccc(CN)cc1)S(=O)(=O)C(CC1CNCCC1=O)OC=O.
What is the InChIKey of [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate?
The InChIKey is OMBPCYKNSXWUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-17(14-5-3-13(10-19)4-6-14)26(23,24)18(25-12-21)9-15-11-20-8-7-16(15)22/h2-6,12,15,17-18,20H,1,7-11,19H2.
What are the key properties of [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate?
[1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate has a molecular weight of 380.47 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate is sourced from PubChem (CID 174675920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).