3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide

C14H20N2O3S — CID 81062012

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C14H20N2O3S/c1-3-19-11-10-16(2)20(17,18)14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12H,3,9-11,15H2,1-2H3
InChIKeyBWUSEGXURYJILQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.65
Rot. Bonds6

About 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 81062012) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
PubChem CID81062012
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C14H20N2O3S/c1-3-19-11-10-16(2)20(17,18)14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12H,3,9-11,15H2,1-2H3
InChIKeyBWUSEGXURYJILQ-UHFFFAOYSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.65
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'}

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 63701055
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
3-[3-[2-[2-ethoxyethyl(ethyl)amino]ethoxy]phenyl]prop-2-yn-1-amine
CID 63690863
3-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61444206
3-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447399
3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
CID 81067596
5-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-ethylpyridine-3-sulfonamide
CID 63692569
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
N-(2-ethoxyethyl)-N-methyl-3-[1-(methylamino)propyl]benzenesulfonamide
CID 81036858
N-(2-ethoxyethyl)-N-methyl-3-(propylaminomethyl)benzenesulfonamide
CID 81064011
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102868308

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide (CID 81062012) is 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is BWUSEGXURYJILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-19-11-10-16(2)20(17,18)14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12H,3,9-11,15H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 81062012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).