N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide

C12H20N2O3S — CID 63290076

IUPACN-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C12H20N2O3S/c1-17-9-2-10-18(15,16)14-8-7-11-3-5-12(13)6-4-11/h3-6,14H,2,7-10,13H2,1H3
InChIKeyDBIXHHNMYSDCFJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.77
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide

N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide (PubChem CID 63290076) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
PubChem CID63290076
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C12H20N2O3S/c1-17-9-2-10-18(15,16)14-8-7-11-3-5-12(13)6-4-11/h3-6,14H,2,7-10,13H2,1H3
InChIKeyDBIXHHNMYSDCFJ-UHFFFAOYSA-N
XLogP0.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide 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

4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120715601
N-[2-(4-aminophenyl)ethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
CID 120715754
1-amino-4-[2-[[2-methoxyethyl(methyl)sulfamoyl]amino]ethyl]benzene
CID 120715672
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
2-(4-methoxyphenoxy)-N-[2-(4-methoxyphenyl)ethyl]ethanesulfonamide
CID 90518395
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 107233984
1-(4-aminophenyl)-N-[2-(4-chlorophenyl)ethyl]methanesulfonamide
CID 61107643
2-methoxy-N-(4-methoxybutyl)ethanesulfonamide
CID 110416443
2-(2-methoxyethoxy)-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110632857
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
CID 61456383

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide (CID 63290076) is N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NCCc1ccc(N)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is DBIXHHNMYSDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-17-9-2-10-18(15,16)14-8-7-11-3-5-12(13)6-4-11/h3-6,14H,2,7-10,13H2,1H3.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63290076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).