N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

C16H15ClF4N2O2S — CID 120723803

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCc1ccc2c(c1)CNC2)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C16H14F4N2O2S.ClH/c17-14-4-3-13(16(18,19)20)6-15(14)25(23,24)22-7-10-1-2-11-8-21-9-12(11)5-10;/h1-6,21-22H,7-9H2;1H
InChIKeyBIJGGOVKGSDFBD-UHFFFAOYSA-N
MW410.82 g/mol
LogP3.35
Rot. Bonds4

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120723803) has the molecular formula C16H15ClF4N2O2S and a molecular weight of 410.82 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120723803
Molecular FormulaC16H15ClF4N2O2S
Molecular Weight410.82 g/mol
Exact Mass410.05
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCc1ccc2c(c1)CNC2)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C16H14F4N2O2S.ClH/c17-14-4-3-13(16(18,19)20)6-15(14)25(23,24)22-7-10-1-2-11-8-21-9-12(11)5-10;/h1-6,21-22H,7-9H2;1H
InChIKeyBIJGGOVKGSDFBD-UHFFFAOYSA-N
XLogP3.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120723803) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCc1ccc2c(c1)CNC2)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is BIJGGOVKGSDFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O2S.ClH/c17-14-4-3-13(16(18,19)20)6-15(14)25(23,24)22-7-10-1-2-11-8-21-9-12(11)5-10;/h1-6,21-22H,7-9H2;1H.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 410.82 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).