6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride

C21H15Cl2F3N2O4S — CID 159134037

IUPAC6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N(C(C)=O)c1ccc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C21H15Cl2F3N2O4S/c1-12(29)28(20-7-6-15(11-27-20)33(23,30)31)18-10-17(22)16(9-19(18)32-2)13-4-3-5-14(8-13)21(24,25)26/h3-11H,1-2H3
InChIKeyIGSGLPLAVWRRAM-UHFFFAOYSA-N
MW519.33 g/mol
LogP6.04
Rot. Bonds5

About 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride

6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride (PubChem CID 159134037) has the molecular formula C21H15Cl2F3N2O4S and a molecular weight of 519.33 g/mol. Its IUPAC name is 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride
PubChem CID159134037
Molecular FormulaC21H15Cl2F3N2O4S
Molecular Weight519.33 g/mol
Exact Mass518.01
IUPAC Name6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N(C(C)=O)c1ccc(S(=O)(=O)Cl)cn1
InChIInChI=1S/C21H15Cl2F3N2O4S/c1-12(29)28(20-7-6-15(11-27-20)33(23,30)31)18-10-17(22)16(9-19(18)32-2)13-4-3-5-14(8-13)21(24,25)26/h3-11H,1-2H3
InChIKeyIGSGLPLAVWRRAM-UHFFFAOYSA-N
XLogP6.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.33
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 6-[N-[tert-butyl(methyl)carbamoyl]-5-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyanilino]pyridine-3-sulfonate
CID 138676861
1-[5-chloro-4-(4-chloro-3-cyanophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridinyl]urea
CID 134201293
1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201231
1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201193
2-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134627169
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride
CID 87206404
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212
[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
CID 123757639
2-chloro-3-methoxy-4-[3-(trifluoromethyl)phenyl]pyridine
CID 118997181

Frequently Asked Questions

What is the IUPAC name of 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride?
The IUPAC name of 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride (CID 159134037) is 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride.
What is the SMILES notation for 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride?
The canonical SMILES for 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride is COc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N(C(C)=O)c1ccc(S(=O)(=O)Cl)cn1.
What is the InChIKey of 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride?
The InChIKey is IGSGLPLAVWRRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O4S/c1-12(29)28(20-7-6-15(11-27-20)33(23,30)31)18-10-17(22)16(9-19(18)32-2)13-4-3-5-14(8-13)21(24,25)26/h3-11H,1-2H3.
What are the key properties of 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride?
6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride has a molecular weight of 519.33 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-acetyl-5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]anilino]pyridine-3-sulfonyl chloride is sourced from PubChem (CID 159134037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).