4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide

C21H18F3N3O5S2 — CID 58639617

IUPAC4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)N(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H18F3N3O5S2/c1-33(29,30)27(34(2,31)32)18-4-3-13-25-19(18)14-5-7-15(8-6-14)20(28)26-17-11-9-16(10-12-17)21(22,23)24/h3-13H,1-2H3,(H,26,28)
InChIKeyFTONDTDNKGDASK-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.75
Rot. Bonds6

About 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide

4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58639617) has the molecular formula C21H18F3N3O5S2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58639617
Molecular FormulaC21H18F3N3O5S2
Molecular Weight513.52 g/mol
Exact Mass513.06
IUPAC Name4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)N(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H18F3N3O5S2/c1-33(29,30)27(34(2,31)32)18-4-3-13-25-19(18)14-5-7-15(8-6-14)20(28)26-17-11-9-16(10-12-17)21(22,23)24/h3-13H,1-2H3,(H,26,28)
InChIKeyFTONDTDNKGDASK-UHFFFAOYSA-N
XLogP3.75
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
2-(methanesulfonamido)-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 10255515
4-(3-methylsulfonyl-2-pyridinyl)-N-(4-sulfamoylphenyl)benzamide
CID 59672870
4-(3-chloro-2-pyridinyl)-N-[4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]phenyl]benzamide
CID 59673533
N-(4-tert-butylphenyl)-4-[3-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]benzamide
CID 58639464
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 59672975
4-(3-chloro-2-pyridinyl)-N-(4-phenylphenyl)benzamide
CID 11234504
4-(3-methoxy-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59672591
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
2-[4-(trifluoromethyl)phenyl]pyridine-3-carbohydrazide
CID 151220476
7-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-3-carboxylic acid
CID 22736861
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide;hydrochloride
CID 21253373

Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 58639617) is 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide is CS(=O)(=O)N(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FTONDTDNKGDASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S2/c1-33(29,30)27(34(2,31)32)18-4-3-13-25-19(18)14-5-7-15(8-6-14)20(28)26-17-11-9-16(10-12-17)21(22,23)24/h3-13H,1-2H3,(H,26,28).
What are the key properties of 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide?
4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 513.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58639617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).