6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide

C20H12Cl2F6N2O4S — CID 87212311

IUPAC6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C13H7F6NO3S.C7H5Cl2NO/c14-12(15,16)7-1-3-9(10(5-7)13(17,18)19)11-4-2-8(6-20-11)24(21,22)23;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,21,22,23);1-3H,(H2,10,11)
InChIKeyIXTCXQXINAMUGL-UHFFFAOYSA-N
MW561.29 g/mol
LogP6.13
Rot. Bonds3

About 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide

6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide (PubChem CID 87212311) has the molecular formula C20H12Cl2F6N2O4S and a molecular weight of 561.29 g/mol. Its IUPAC name is 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide.

Molecular Properties

Compound Name6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide
PubChem CID87212311
Molecular FormulaC20H12Cl2F6N2O4S
Molecular Weight561.29 g/mol
Exact Mass559.98
IUPAC Name6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C13H7F6NO3S.C7H5Cl2NO/c14-12(15,16)7-1-3-9(10(5-7)13(17,18)19)11-4-2-8(6-20-11)24(21,22)23;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,21,22,23);1-3H,(H2,10,11)
InChIKeyIXTCXQXINAMUGL-UHFFFAOYSA-N
XLogP6.13
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.29
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide
CID 155521282
N-[[1-(benzenesulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4-dichlorobenzamide
CID 44591668
2-chloro-N-[4-chloro-3-pyridin-2-yl-phenyl]-4-methanesulfonyl benzamide
CID 140704127
2,4-dichloro-N-[(E)-2-[6-(trifluoromethyl)pyridin-3-yl]ethenyl]sulfonylbenzamide
CID 16036224
2-chloro-N-[[6-(2-chlorophenyl)-5-methyl-3-pyridinyl]sulfonyl]-4-fluorobenzamide
CID 25114701
N-[6-[2,4-bis(trifluoromethyl)phenyl]pyridin-3-yl]sulfonyl-2,4-dichlorobenzamide
CID 25114930
N-[6-(2-chlorophenyl)-5-methylpyridin-3-yl]sulfonyl-4-fluoro-2-(trifluoromethyl)benzamide
CID 25115154
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(6-methylpyridin-3-yl)methyl]-5-methylsulfonylbenzamide
CID 58188391
5-Chloro-2-[[4-(3-chloro-2-pyridinyl)-3-fluorobenzoyl]amino]benzenesulfonic acid
CID 59673146
2,4-dichloro-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethenylsulfonyl]benzamide
CID 68976932
6-(2-Chlorophenyl)-5-methylpyridine-3-sulfonic acid;4-fluoro-2-(trifluoromethyl)benzamide
CID 87212315
2,4-dichlorobenzamide;(E)-2-[6-(trifluoromethyl)-3-pyridinyl]ethenesulfonic acid
CID 87641952

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide?
The IUPAC name of 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide (CID 87212311) is 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide.
What is the SMILES notation for 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide?
The canonical SMILES for 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide is NC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc1.
What is the InChIKey of 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide?
The InChIKey is IXTCXQXINAMUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO3S.C7H5Cl2NO/c14-12(15,16)7-1-3-9(10(5-7)13(17,18)19)11-4-2-8(6-20-11)24(21,22)23;8-4-1-2-5(7(10)11)6(9)3-4/h1-6H,(H,21,22,23);1-3H,(H2,10,11).
What are the key properties of 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide?
6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide has a molecular weight of 561.29 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-bis(trifluoromethyl)phenyl]pyridine-3-sulfonic acid;2,4-dichlorobenzamide is sourced from PubChem (CID 87212311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).