2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C17H12ClF4N5O2S — CID 89431806

IUPAC2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)ccc1Cl
InChIInChI=1S/C17H12ClF4N5O2S/c18-12-6-5-11(7-14(12)30(23,28)29)26-16-24-8-13(19)15(27-16)25-10-3-1-9(2-4-10)17(20,21)22/h1-8H,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyUFLKUPHMUVLRBQ-UHFFFAOYSA-N
MW461.83 g/mol
LogP4.42
Rot. Bonds5

About 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 89431806) has the molecular formula C17H12ClF4N5O2S and a molecular weight of 461.83 g/mol. Its IUPAC name is 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID89431806
Molecular FormulaC17H12ClF4N5O2S
Molecular Weight461.83 g/mol
Exact Mass461.03
IUPAC Name2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)ccc1Cl
InChIInChI=1S/C17H12ClF4N5O2S/c18-12-6-5-11(7-14(12)30(23,28)29)26-16-24-8-13(19)15(27-16)25-10-3-1-9(2-4-10)17(20,21)22/h1-8H,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyUFLKUPHMUVLRBQ-UHFFFAOYSA-N
XLogP4.42
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.83
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
6-[[2-(4-chloro-3-sulfamoylanilino)-5-fluoropyrimidin-4-yl]amino]-N-phenyl-1H-indole-3-carboxamide
CID 69329803
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 15604939
2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 89431806) is 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UFLKUPHMUVLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N5O2S/c18-12-6-5-11(7-14(12)30(23,28)29)26-16-24-8-13(19)15(27-16)25-10-3-1-9(2-4-10)17(20,21)22/h1-8H,(H2,23,28,29)(H2,24,25,26,27).
What are the key properties of 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 461.83 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 89431806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).