3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C20H16F4N6O2S — CID 67047169

IUPAC3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CCCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F4N6O2S/c21-17-11-27-19(29-14-4-1-5-16(10-14)33(26,31)32)30-18(17)28-15-8-12(3-2-6-25)7-13(9-15)20(22,23)24/h1,4-5,7-11H,2-3H2,(H2,26,31,32)(H2,27,28,29,30)
InChIKeyMSBQUMBLOKLIAC-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.23
Rot. Bonds7

About 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67047169) has the molecular formula C20H16F4N6O2S and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67047169
Molecular FormulaC20H16F4N6O2S
Molecular Weight480.45 g/mol
Exact Mass480.10
IUPAC Name3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CCCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F4N6O2S/c21-17-11-27-19(29-14-4-1-5-16(10-14)33(26,31)32)30-18(17)28-15-8-12(3-2-6-25)7-13(9-15)20(22,23)24/h1,4-5,7-11H,2-3H2,(H2,26,31,32)(H2,27,28,29,30)
InChIKeyMSBQUMBLOKLIAC-UHFFFAOYSA-N
XLogP4.23
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69283085
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 67047169) is 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is N#CCCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MSBQUMBLOKLIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2S/c21-17-11-27-19(29-14-4-1-5-16(10-14)33(26,31)32)30-18(17)28-15-8-12(3-2-6-25)7-13(9-15)20(22,23)24/h1,4-5,7-11H,2-3H2,(H2,26,31,32)(H2,27,28,29,30).
What are the key properties of 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 480.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67047169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).