2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide

C14H19FN2O3S — CID 61447521

IUPAC2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCN(CCOC)S(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C14H19FN2O3S/c1-3-17(9-10-20-2)21(18,19)14-7-6-13(15)11-12(14)5-4-8-16/h6-7,11H,3,8-10,16H2,1-2H3
InChIKeyNGFYFWOGQKCQCX-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.79
Rot. Bonds6

About 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 61447521) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID61447521
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCN(CCOC)S(=O)(=O)c1ccc(F)cc1C#CCN
InChIInChI=1S/C14H19FN2O3S/c1-3-17(9-10-20-2)21(18,19)14-7-6-13(15)11-12(14)5-4-8-16/h6-7,11H,3,8-10,16H2,1-2H3
InChIKeyNGFYFWOGQKCQCX-UHFFFAOYSA-N
XLogP0.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63692385
N-ethyl-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 61447355
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986221
1-N-ethyl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-disulfonamide
CID 61384433
2-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880356
2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
CID 60844109
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 60846049
2-amino-N-(2-ethoxyethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63698233
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092
2-cyano-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61384582

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide (CID 61447521) is 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide is CCN(CCOC)S(=O)(=O)c1ccc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is NGFYFWOGQKCQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-3-17(9-10-20-2)21(18,19)14-7-6-13(15)11-12(14)5-4-8-16/h6-7,11H,3,8-10,16H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 314.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 61447521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).