2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide

C12H19FN2O3S — CID 81058611

IUPAC2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cccc(F)c1CN
InChIInChI=1S/C12H19FN2O3S/c1-3-18-8-7-15(2)19(16,17)12-6-4-5-11(13)10(12)9-14/h4-6H,3,7-9,14H2,1-2H3
InChIKeyQCBJMPPBJZRKDX-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.94
Rot. Bonds7

About 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide

2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 81058611) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide
PubChem CID81058611
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cccc(F)c1CN
InChIInChI=1S/C12H19FN2O3S/c1-3-18-8-7-15(2)19(16,17)12-6-4-5-11(13)10(12)9-14/h4-6H,3,7-9,14H2,1-2H3
InChIKeyQCBJMPPBJZRKDX-UHFFFAOYSA-N
XLogP0.94
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107198959
5-amino-N-(2-ethoxyethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 81052882
2-(aminomethyl)-N-(2-ethoxyethyl)-N-methylthiophene-3-sulfonamide
CID 81068553
N-[2-(2-bromoethoxy)ethyl]-2-fluoro-N-methylbenzenesulfonamide
CID 114242897
N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81074458
2-bromo-N-(2-ethoxyethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 81062736
N-(2-ethoxyethyl)-N-methyl-2-(methylaminomethyl)benzenesulfonamide
CID 81068198
2-amino-4-chloro-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81053351
5-(aminomethyl)-N-(2-ethoxyethyl)-N,2-dimethylthiophene-3-sulfonamide
CID 81067392
4-amino-N-(2-ethoxyethyl)-N,2-dimethylbenzenesulfonamide
CID 81053199
2-amino-N-(2-ethoxyethyl)-N,4,5-trimethylbenzenesulfonamide
CID 81053826
2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102861412

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide (CID 81058611) is 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1cccc(F)c1CN.
What is the InChIKey of 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is QCBJMPPBJZRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-3-18-8-7-15(2)19(16,17)12-6-4-5-11(13)10(12)9-14/h4-6H,3,7-9,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide?
2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 81058611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).