4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide

C12H19FN2O2S — CID 120715824

IUPAC4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H19FN2O2S/c1-3-6-14-7-8-15-18(16,17)11-4-5-12(13)10(2)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyRDYUCLYEWDNLHX-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.41
Rot. Bonds7

About 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide

4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide (PubChem CID 120715824) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
PubChem CID120715824
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C12H19FN2O2S/c1-3-6-14-7-8-15-18(16,17)11-4-5-12(13)10(2)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyRDYUCLYEWDNLHX-UHFFFAOYSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
4-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663692
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715837
3-iodo-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715836
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-chloro-2-fluoro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716073

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide (CID 120715824) is 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide is CCCNCCNS(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide?
The InChIKey is RDYUCLYEWDNLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-3-6-14-7-8-15-18(16,17)11-4-5-12(13)10(2)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3.
What are the key properties of 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 120715824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).