N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide

C21H23F3N2O4S — CID 118074216

IUPACN-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
SMILESCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-2-3-4-11-30-18-8-6-17(7-9-18)25-31(28,29)19-10-5-15-13-26(14-16(15)12-19)20(27)21(22,23)24/h5-10,12,25H,2-4,11,13-14H2,1H3
InChIKeyJZUSONOTALQUOP-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.46
Rot. Bonds8

About N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide

N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide (PubChem CID 118074216) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
PubChem CID118074216
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
SMILESCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-2-3-4-11-30-18-8-6-17(7-9-18)25-31(28,29)19-10-5-15-13-26(14-16(15)12-19)20(27)21(22,23)24/h5-10,12,25H,2-4,11,13-14H2,1H3
InChIKeyJZUSONOTALQUOP-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)-4-fluorophenyl]-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074219
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598

Frequently Asked Questions

What is the IUPAC name of N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
The IUPAC name of N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide (CID 118074216) is N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide.
What is the SMILES notation for N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
The canonical SMILES for N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide is CCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C(F)(F)F)C3)cc1.
What is the InChIKey of N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
The InChIKey is JZUSONOTALQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-2-3-4-11-30-18-8-6-17(7-9-18)25-31(28,29)19-10-5-15-13-26(14-16(15)12-19)20(27)21(22,23)24/h5-10,12,25H,2-4,11,13-14H2,1H3.
What are the key properties of N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide?
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide has a molecular weight of 456.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide is sourced from PubChem (CID 118074216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).