3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine

C17H10Cl2F3NO2S2 — CID 4616259

IUPAC3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C17H10Cl2F3NO2S2/c18-11-1-4-13(5-2-11)27(24,25)16-6-3-12(26-16)8-15-14(19)7-10(9-23-15)17(20,21)22/h1-7,9H,8H2
InChIKeyQDPIDQLHUMOJRK-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.89
Rot. Bonds4

About 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine

3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine (PubChem CID 4616259) has the molecular formula C17H10Cl2F3NO2S2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine
PubChem CID4616259
Molecular FormulaC17H10Cl2F3NO2S2
Molecular Weight452.31 g/mol
Exact Mass450.95
IUPAC Name3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C17H10Cl2F3NO2S2/c18-11-1-4-13(5-2-11)27(24,25)16-6-3-12(26-16)8-15-14(19)7-10(9-23-15)17(20,21)22/h1-7,9H,8H2
InChIKeyQDPIDQLHUMOJRK-UHFFFAOYSA-N
XLogP5.89
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophene-2-sulfonic acid
CID 3813327
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
3-chloro-2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyridine
CID 86192063
1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 1484318
5-[(4-chlorophenyl)sulfonylmethyl]-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 110208738
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 150376040
3-chloro-2-[2-(4-chlorophenyl)sulfonylpyrazol-3-yl]-5-(trifluoromethyl)pyridine
CID 71628234
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
5-(4-chlorophenyl)sulfonyl-1,3-thiazol-2-amine
CID 87904343
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518768
3-chloro-2-[2-(2-chlorophenyl)ethyl]-5-(trifluoromethyl)pyridine
CID 134966661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine (CID 4616259) is 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine is O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QDPIDQLHUMOJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO2S2/c18-11-1-4-13(5-2-11)27(24,25)16-6-3-12(26-16)8-15-14(19)7-10(9-23-15)17(20,21)22/h1-7,9H,8H2.
What are the key properties of 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 452.31 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[5-(4-chlorophenyl)sulfonylthiophen-2-yl]methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 4616259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).