2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide

C21H17ClF3N3O3S2 — CID 4834371

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C21H17ClF3N3O3S2/c1-28(16-7-3-2-4-8-16)33(30,31)17-9-5-6-15(11-17)27-19(29)13-32-20-18(22)10-14(12-26-20)21(23,24)25/h2-12H,13H2,1H3,(H,27,29)
InChIKeyQJOOSZQVYAWDNE-UHFFFAOYSA-N
MW515.97 g/mol
LogP5.31
Rot. Bonds7

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide (PubChem CID 4834371) has the molecular formula C21H17ClF3N3O3S2 and a molecular weight of 515.97 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
PubChem CID4834371
Molecular FormulaC21H17ClF3N3O3S2
Molecular Weight515.97 g/mol
Exact Mass515.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C21H17ClF3N3O3S2/c1-28(16-7-3-2-4-8-16)33(30,31)17-9-5-6-15(11-17)27-19(29)13-32-20-18(22)10-14(12-26-20)21(23,24)25/h2-12H,13H2,1H3,(H,27,29)
InChIKeyQJOOSZQVYAWDNE-UHFFFAOYSA-N
XLogP5.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
CID 57388872
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]ethanone
CID 2102778
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2240402
N'-(4-chlorophenyl)sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetohydrazide
CID 2800704
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3594010
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4305177
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4968405
(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978350
(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978411
(E)-N-[4-(3-chlorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978544
(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978752
(E)-N-[4-(4-chlorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978943

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide (CID 4834371) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is QJOOSZQVYAWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S2/c1-28(16-7-3-2-4-8-16)33(30,31)17-9-5-6-15(11-17)27-19(29)13-32-20-18(22)10-14(12-26-20)21(23,24)25/h2-12H,13H2,1H3,(H,27,29).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 515.97 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4834371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).