N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C20H20F3NO4S2 — CID 66907366

IUPACN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCC1=C(N(CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20F3NO4S2/c1-15-17-11-5-6-12-18(17)29(25,26)19(15)24(14-8-7-13-20(21,22)23)30(27,28)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyYSTZSKLSRQYZSE-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.59
Rot. Bonds7

About N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide

N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 66907366) has the molecular formula C20H20F3NO4S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID66907366
Molecular FormulaC20H20F3NO4S2
Molecular Weight459.51 g/mol
Exact Mass459.08
IUPAC NameN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCC1=C(N(CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20F3NO4S2/c1-15-17-11-5-6-12-18(17)29(25,26)19(15)24(14-8-7-13-20(21,22)23)30(27,28)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyYSTZSKLSRQYZSE-UHFFFAOYSA-N
XLogP4.59
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 66907366) is N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide is CC1=C(N(CCCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is YSTZSKLSRQYZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S2/c1-15-17-11-5-6-12-18(17)29(25,26)19(15)24(14-8-7-13-20(21,22)23)30(27,28)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3.
What are the key properties of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 459.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 66907366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).