N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide

C15H22N2O3S — CID 63246214

IUPACN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C15H22N2O3S/c1-3-20-11-12-21(18,19)17(2)13-15-8-6-14(7-9-15)5-4-10-16/h6-9H,3,10-13,16H2,1-2H3
InChIKeyQVIGONWIQGVLMA-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.79
Rot. Bonds7

About N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide (PubChem CID 63246214) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
PubChem CID63246214
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C15H22N2O3S/c1-3-20-11-12-21(18,19)17(2)13-15-8-6-14(7-9-15)5-4-10-16/h6-9H,3,10-13,16H2,1-2H3
InChIKeyQVIGONWIQGVLMA-UHFFFAOYSA-N
XLogP0.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide 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

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402
N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55175265
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 81061798
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81062012
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55137039
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969418
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide
CID 63246262
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylpropane-1-sulfonamide
CID 61418218
N-(2-aminoethyl)-N-benzyl-2-ethoxyethanesulfonamide;hydrochloride
CID 120584154
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide (CID 63246214) is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide is CCOCCS(=O)(=O)N(C)Cc1ccc(C#CCN)cc1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The InChIKey is QVIGONWIQGVLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-20-11-12-21(18,19)17(2)13-15-8-6-14(7-9-15)5-4-10-16/h6-9H,3,10-13,16H2,1-2H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide is sourced from PubChem (CID 63246214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).