N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide

C23H18F4N2O2S3 — CID 131635690

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide
SMILESCSc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cn1
InChIInChI=1S/C23H18F4N2O2S3/c1-14-17-5-3-4-6-20(17)33-22(14)29(34(30,31)16-8-10-21(32-2)28-12-16)13-15-7-9-19(24)18(11-15)23(25,26)27/h3-12H,13H2,1-2H3
InChIKeyFDBRSTVFHPMUHT-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.88
Rot. Bonds6

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide (PubChem CID 131635690) has the molecular formula C23H18F4N2O2S3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide
PubChem CID131635690
Molecular FormulaC23H18F4N2O2S3
Molecular Weight526.60 g/mol
Exact Mass526.05
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide
SMILESCSc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cn1
InChIInChI=1S/C23H18F4N2O2S3/c1-14-17-5-3-4-6-20(17)33-22(14)29(34(30,31)16-8-10-21(32-2)28-12-16)13-15-7-9-19(24)18(11-15)23(25,26)27/h3-12H,13H2,1-2H3
InChIKeyFDBRSTVFHPMUHT-UHFFFAOYSA-N
XLogP6.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Methylphenyl)-5-(2-methyl-4-pyridyl)-2-(4-methylsulfonylphenyl)-1,3-thiazole
CID 10223922
4-[2-(4-Methanesulfonyl-phenyl)-4-m-tolyl-thiazol-5-yl]-pyridine
CID 11418329
(-)-(R)-2-(3-(1-(2-fluoropyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695591
4-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-pyridyl) thiazole
CID 22912196
3-[3-(3-Fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24899071
3-Fluoro-5-[3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24899572
3-Fluoro-5-[3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24899831
3-Fluoro-5-[3-(2-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24900077
3-(4-Chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylthieno[2,3-b]pyridine
CID 59159449
3-[3-(4-Fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 59159452
3-[3-(3-Methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 59159457
3-[2-(3-Cyanophenyl)sulfonylthieno[2,3-b]pyridin-3-yl]benzonitrile
CID 59159464

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide (CID 131635690) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide is CSc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2sc3ccccc3c2C)cn1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide?
The InChIKey is FDBRSTVFHPMUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O2S3/c1-14-17-5-3-4-6-20(17)33-22(14)29(34(30,31)16-8-10-21(32-2)28-12-16)13-15-7-9-19(24)18(11-15)23(25,26)27/h3-12H,13H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide has a molecular weight of 526.60 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-6-methylsulfanylpyridine-3-sulfonamide is sourced from PubChem (CID 131635690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).