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

C13H20N2O3S2 — CID 63246402

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1cc(C#CCN)cs1
InChIInChI=1S/C13H20N2O3S2/c1-3-18-7-8-20(16,17)15(2)10-13-9-12(11-19-13)5-4-6-14/h9,11H,3,6-8,10,14H2,1-2H3
InChIKeyBRMGPQGGQHHCLJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.86
Rot. Bonds7

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

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide (PubChem CID 63246402) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
PubChem CID63246402
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1cc(C#CCN)cs1
InChIInChI=1S/C13H20N2O3S2/c1-3-18-7-8-20(16,17)15(2)10-13-9-12(11-19-13)5-4-6-14/h9,11H,3,6-8,10,14H2,1-2H3
InChIKeyBRMGPQGGQHHCLJ-UHFFFAOYSA-N
XLogP0.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246214
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55137039
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 79850307
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 103415589
4-[5-[[2-ethoxyethyl(methyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81062349
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55175265
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81062012

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide (CID 63246402) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide is CCOCCS(=O)(=O)N(C)Cc1cc(C#CCN)cs1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The InChIKey is BRMGPQGGQHHCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-3-18-7-8-20(16,17)15(2)10-13-9-12(11-19-13)5-4-6-14/h9,11H,3,6-8,10,14H2,1-2H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide has a molecular weight of 316.45 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide is sourced from PubChem (CID 63246402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).