N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C24H17F4NO5S2 — CID 66907097

IUPACN-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(=O)C1=C(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H17F4NO5S2/c1-15(30)22-18-9-5-6-10-21(18)35(31,32)23(22)29(36(33,34)17-7-3-2-4-8-17)14-16-11-12-20(25)19(13-16)24(26,27)28/h2-13H,14H2,1H3
InChIKeyZUTFKAJULRFBKO-UHFFFAOYSA-N
MW539.53 g/mol
LogP4.78
Rot. Bonds6

About N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 66907097) has the molecular formula C24H17F4NO5S2 and a molecular weight of 539.53 g/mol. Its IUPAC name is N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID66907097
Molecular FormulaC24H17F4NO5S2
Molecular Weight539.53 g/mol
Exact Mass539.05
IUPAC NameN-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(=O)C1=C(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C24H17F4NO5S2/c1-15(30)22-18-9-5-6-10-21(18)35(31,32)23(22)29(36(33,34)17-7-3-2-4-8-17)14-16-11-12-20(25)19(13-16)24(26,27)28/h2-13H,14H2,1H3
InChIKeyZUTFKAJULRFBKO-UHFFFAOYSA-N
XLogP4.78
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 66907688
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(5-methoxy-3-pyridinyl)benzenesulfonamide
CID 141169123
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907001
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N,N-dibenzylacetamide
CID 3130598
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 66907097) is N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(=O)C1=C(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is ZUTFKAJULRFBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO5S2/c1-15(30)22-18-9-5-6-10-21(18)35(31,32)23(22)29(36(33,34)17-7-3-2-4-8-17)14-16-11-12-20(25)19(13-16)24(26,27)28/h2-13H,14H2,1H3.
What are the key properties of N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 539.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-1,1-dioxo-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 66907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).