N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide

C13H20N2O4S — CID 164639924

IUPACN-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide
SMILESO=S(=O)(C[C@H]1COCCO1)NCCNc1ccccc1
InChIInChI=1S/C13H20N2O4S/c16-20(17,11-13-10-18-8-9-19-13)15-7-6-14-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-/m1/s1
InChIKeyWRBCKKXRTYWRLG-CYBMUJFWSA-N
MW300.38 g/mol
LogP0.43
Rot. Bonds7

About N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide

N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide (PubChem CID 164639924) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide
PubChem CID164639924
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide
SMILESO=S(=O)(C[C@H]1COCCO1)NCCNc1ccccc1
InChIInChI=1S/C13H20N2O4S/c16-20(17,11-13-10-18-8-9-19-13)15-7-6-14-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-/m1/s1
InChIKeyWRBCKKXRTYWRLG-CYBMUJFWSA-N
XLogP0.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide?
The IUPAC name of N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide (CID 164639924) is N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide?
The canonical SMILES for N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide is O=S(=O)(C[C@H]1COCCO1)NCCNc1ccccc1.
What is the InChIKey of N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide?
The InChIKey is WRBCKKXRTYWRLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20N2O4S/c16-20(17,11-13-10-18-8-9-19-13)15-7-6-14-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-/m1/s1.
What are the key properties of N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide?
N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide is sourced from PubChem (CID 164639924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).