N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

C17H18ClF3N2O2S — CID 120723796

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1C(F)(F)F.Cl
InChIInChI=1S/C17H17F3N2O2S.ClH/c1-11-2-5-15(7-16(11)17(18,19)20)25(23,24)22-8-12-3-4-13-9-21-10-14(13)6-12;/h2-7,21-22H,8-10H2,1H3;1H
InChIKeyISMVSYIBASSEIC-UHFFFAOYSA-N
MW406.86 g/mol
LogP3.52
Rot. Bonds4

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120723796) has the molecular formula C17H18ClF3N2O2S and a molecular weight of 406.86 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120723796
Molecular FormulaC17H18ClF3N2O2S
Molecular Weight406.86 g/mol
Exact Mass406.07
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1C(F)(F)F.Cl
InChIInChI=1S/C17H17F3N2O2S.ClH/c1-11-2-5-15(7-16(11)17(18,19)20)25(23,24)22-8-12-3-4-13-9-21-10-14(13)6-12;/h2-7,21-22H,8-10H2,1H3;1H
InChIKeyISMVSYIBASSEIC-UHFFFAOYSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.52
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)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120723796) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)CNC3)cc1C(F)(F)F.Cl.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is ISMVSYIBASSEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S.ClH/c1-11-2-5-15(7-16(11)17(18,19)20)25(23,24)22-8-12-3-4-13-9-21-10-14(13)6-12;/h2-7,21-22H,8-10H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 406.86 g/mol, XLogP of 3.52, 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)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).