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

C19H16ClFN6O2S — CID 68874898

IUPAC3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CCCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1Cl
InChIInChI=1S/C19H16ClFN6O2S/c20-16-10-14(7-6-12(16)3-2-8-22)25-18-17(21)11-24-19(27-18)26-13-4-1-5-15(9-13)30(23,28)29/h1,4-7,9-11H,2-3H2,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyZIUQPDMUVKTRPM-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.86
Rot. Bonds7

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

3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68874898) has the molecular formula C19H16ClFN6O2S and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68874898
Molecular FormulaC19H16ClFN6O2S
Molecular Weight446.90 g/mol
Exact Mass446.07
IUPAC Name3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CCCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1Cl
InChIInChI=1S/C19H16ClFN6O2S/c20-16-10-14(7-6-12(16)3-2-8-22)25-18-17(21)11-24-19(27-18)26-13-4-1-5-15(9-13)30(23,28)29/h1,4-7,9-11H,2-3H2,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyZIUQPDMUVKTRPM-UHFFFAOYSA-N
XLogP3.86
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047169
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
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-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
4-[[4-[3-chloro-4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 15951658
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[5-fluoro-4-[2-[4-(1H-imidazol-2-yl)phenyl]ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69283085

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 68874898) is 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is N#CCCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1Cl.
What is the InChIKey of 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZIUQPDMUVKTRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2S/c20-16-10-14(7-6-12(16)3-2-8-22)25-18-17(21)11-24-19(27-18)26-13-4-1-5-15(9-13)30(23,28)29/h1,4-7,9-11H,2-3H2,(H2,23,28,29)(H2,24,25,26,27).
What are the key properties of 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 446.90 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68874898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).