N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide

C19H17F3N2O3S2 — CID 71781307

IUPACN-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C19H17F3N2O3S2/c20-19(21,22)27-16-5-7-18(8-6-16)29(25,26)24(11-9-17-4-2-12-28-17)14-15-3-1-10-23-13-15/h1-8,10,12-13H,9,11,14H2
InChIKeyKXDJKTZYVRIGHE-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.48
Rot. Bonds8

About N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide

N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71781307) has the molecular formula C19H17F3N2O3S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71781307
Molecular FormulaC19H17F3N2O3S2
Molecular Weight442.48 g/mol
Exact Mass442.06
IUPAC NameN-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N(CCc1cccs1)Cc1cccnc1
InChIInChI=1S/C19H17F3N2O3S2/c20-19(21,22)27-16-5-7-18(8-6-16)29(25,26)24(11-9-17-4-2-12-28-17)14-15-3-1-10-23-13-15/h1-8,10,12-13H,9,11,14H2
InChIKeyKXDJKTZYVRIGHE-UHFFFAOYSA-N
XLogP4.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(4-Methoxyphenyl)sulfonyl-4,5-dihydroimidazol-2-yl]sulfanylmethyl]pyridine
CID 2148813
2-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759461
4-Methoxy-N-{[2-(pyridin-3-YL)-1,3-thiazol-4-YL]methyl}benzene-1-sulfonamide
CID 9551583
N-[(1R)-1-pyridin-3-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 40673140
N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-3-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 66906902
N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 66907067
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 66907691
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]thiophene-2-sulfonamide
CID 3244332
2-[(3-Fluoro-4-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7779727
2-[2-(4-Fluorophenoxy)ethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7779734
4-methoxy-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)benzenesulfonamide
CID 9551569
4-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]pyridine
CID 155525392

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide (CID 71781307) is N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N(CCc1cccs1)Cc1cccnc1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is KXDJKTZYVRIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S2/c20-19(21,22)27-16-5-7-18(8-6-16)29(25,26)24(11-9-17-4-2-12-28-17)14-15-3-1-10-23-13-15/h1-8,10,12-13H,9,11,14H2.
What are the key properties of N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 442.48 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71781307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).