N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C26H21F3N6O3S — CID 25126230

IUPACN-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESC=CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N6O3S/c1-3-39(37,38)35-22-9-8-19(14-20(22)26(27,28)29)32-24(36)17-7-6-16(2)23(13-17)34-25-31-12-10-21(33-25)18-5-4-11-30-15-18/h3-15,35H,1H2,2H3,(H,32,36)(H,31,33,34)
InChIKeyWDUWIEDEDUWHES-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.75
Rot. Bonds8

About N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 25126230) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID25126230
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC NameN-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESC=CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H21F3N6O3S/c1-3-39(37,38)35-22-9-8-19(14-20(22)26(27,28)29)32-24(36)17-7-6-16(2)23(13-17)34-25-31-12-10-21(33-25)18-5-4-11-30-15-18/h3-15,35H,1H2,2H3,(H,32,36)(H,31,33,34)
InChIKeyWDUWIEDEDUWHES-UHFFFAOYSA-N
XLogP5.75
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126229
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 71664306
[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 25126232
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide
CID 91225564
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
CID 134883424
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11756741
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
CID 155968723

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 25126230) is N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is C=CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is WDUWIEDEDUWHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-3-39(37,38)35-22-9-8-19(14-20(22)26(27,28)29)32-24(36)17-7-6-16(2)23(13-17)34-25-31-12-10-21(33-25)18-5-4-11-30-15-18/h3-15,35H,1H2,2H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 554.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 25126230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).