5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide

C14H19FN2O2S — CID 102920924

IUPAC5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C)S(=O)(=O)c1cc(F)ccc1CNCCC
InChIInChI=1S/C14H19FN2O2S/c1-4-8-16-11-12-6-7-13(15)10-14(12)20(18,19)17(3)9-5-2/h2,6-7,10,16H,4,8-9,11H2,1,3H3
InChIKeyDRQWQXIMXWHOMS-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.58
Rot. Bonds7

About 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide

5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 102920924) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID102920924
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C)S(=O)(=O)c1cc(F)ccc1CNCCC
InChIInChI=1S/C14H19FN2O2S/c1-4-8-16-11-12-6-7-13(15)10-14(12)20(18,19)17(3)9-5-2/h2,6-7,10,16H,4,8-9,11H2,1,3H3
InChIKeyDRQWQXIMXWHOMS-UHFFFAOYSA-N
XLogP1.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-fluoro-2-(propylaminomethyl)benzenesulfonamide
CID 102920511
N-butyl-2-(ethylaminomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920241
N-[3-(dimethylamino)propyl]-5-fluoro-N-methyl-2-(methylaminomethyl)benzenesulfonamide
CID 102920795
2-(ethylaminomethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 102920813
N-(2-ethoxyethyl)-5-fluoro-2-(propylaminomethyl)benzenesulfonamide
CID 106020014
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
5-fluoro-N-methyl-2-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 102920881
5-fluoro-N-(3-methylcyclobutyl)-2-(propylaminomethyl)benzenesulfonamide
CID 102921001
5-fluoro-N-(2-methoxypropyl)-2-(propylaminomethyl)benzenesulfonamide
CID 102921102
5-fluoro-N-methyl-N-propan-2-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102920255
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 102919704
2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 102920022

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide (CID 102920924) is 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(C)S(=O)(=O)c1cc(F)ccc1CNCCC.
What is the InChIKey of 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is DRQWQXIMXWHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-4-8-16-11-12-6-7-13(15)10-14(12)20(18,19)17(3)9-5-2/h2,6-7,10,16H,4,8-9,11H2,1,3H3.
What are the key properties of 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 298.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-2-(propylaminomethyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 102920924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).