N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide

C18H17F4N3O3S — CID 118074219

IUPACN-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
SMILESCN(C)c1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)C3)ccc1F
InChIInChI=1S/C18H17F4N3O3S/c1-24(2)16-8-13(4-6-15(16)19)23-29(27,28)14-5-3-11-9-25(10-12(11)7-14)17(26)18(20,21)22/h3-8,23H,9-10H2,1-2H3
InChIKeySJRVHGMDIQIVFO-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.10
Rot. Bonds4

About N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide

N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide (PubChem CID 118074219) has the molecular formula C18H17F4N3O3S and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
PubChem CID118074219
Molecular FormulaC18H17F4N3O3S
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC NameN-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
SMILESCN(C)c1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)C3)ccc1F
InChIInChI=1S/C18H17F4N3O3S/c1-24(2)16-8-13(4-6-15(16)19)23-29(27,28)14-5-3-11-9-25(10-12(11)7-14)17(26)18(20,21)22/h3-8,23H,9-10H2,1-2H3
InChIKeySJRVHGMDIQIVFO-UHFFFAOYSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
N-(4-tert-butylphenyl)-5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074496
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
2-[2-(4-tert-butylphenyl)acetyl]-N-[3-(dimethylamino)phenyl]-1,3-dihydroisoindole-5-sulfonamide
CID 158189983
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3781441
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide (CID 118074219) is N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide is CN(C)c1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)C3)ccc1F.
What is the InChIKey of N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
The InChIKey is SJRVHGMDIQIVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3S/c1-24(2)16-8-13(4-6-15(16)19)23-29(27,28)14-5-3-11-9-25(10-12(11)7-14)17(26)18(20,21)22/h3-8,23H,9-10H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide has a molecular weight of 431.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide is sourced from PubChem (CID 118074219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).