N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide

C17H15F3N2O2S — CID 161346101

IUPACN-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2cc(C(F)(F)F)cc3c2C=NC3)cc1
InChIInChI=1S/C17H15F3N2O2S/c1-25(23,24)22-8-11-2-4-12(5-3-11)15-7-14(17(18,19)20)6-13-9-21-10-16(13)15/h2-7,10,22H,8-9H2,1H3
InChIKeyVNHQSJPINPCCNT-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.35
Rot. Bonds4

About N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide

N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 161346101) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID161346101
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC NameN-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2cc(C(F)(F)F)cc3c2C=NC3)cc1
InChIInChI=1S/C17H15F3N2O2S/c1-25(23,24)22-8-11-2-4-12(5-3-11)15-7-14(17(18,19)20)6-13-9-21-10-16(13)15/h2-7,10,22H,8-9H2,1H3
InChIKeyVNHQSJPINPCCNT-UHFFFAOYSA-N
XLogP3.35
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide (CID 161346101) is N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(-c2cc(C(F)(F)F)cc3c2C=NC3)cc1.
What is the InChIKey of N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is VNHQSJPINPCCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-25(23,24)22-8-11-2-4-12(5-3-11)15-7-14(17(18,19)20)6-13-9-21-10-16(13)15/h2-7,10,22H,8-9H2,1H3.
What are the key properties of N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 368.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 161346101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).