3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

C12H20ClFN2O4S2 — CID 120716059

IUPAC3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C12H19FN2O4S2.ClH/c1-3-6-14-7-8-15-21(18,19)10-4-5-12(11(13)9-10)20(2,16)17;/h4-5,9,14-15H,3,6-8H2,1-2H3;1H
InChIKeyIETIFLGZLZWXIU-UHFFFAOYSA-N
MW374.89 g/mol
LogP0.93
Rot. Bonds8

About 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride

3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120716059) has the molecular formula C12H20ClFN2O4S2 and a molecular weight of 374.89 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
PubChem CID120716059
Molecular FormulaC12H20ClFN2O4S2
Molecular Weight374.89 g/mol
Exact Mass374.05
IUPAC Name3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C12H19FN2O4S2.ClH/c1-3-6-14-7-8-15-21(18,19)10-4-5-12(11(13)9-10)20(2,16)17;/h4-5,9,14-15H,3,6-8H2,1-2H3;1H
InChIKeyIETIFLGZLZWXIU-UHFFFAOYSA-N
XLogP0.93
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
4-chloro-2-fluoro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716073
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
N-(2-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 119050680
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide
CID 62664046
3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120716388
4-(methylsulfonylmethyl)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715832
4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride (CID 120716059) is 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(F)c1.Cl.
What is the InChIKey of 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is IETIFLGZLZWXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S2.ClH/c1-3-6-14-7-8-15-21(18,19)10-4-5-12(11(13)9-10)20(2,16)17;/h4-5,9,14-15H,3,6-8H2,1-2H3;1H.
What are the key properties of 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride?
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 374.89 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).