5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C18H15F4N5O3S — CID 25186416

IUPAC5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C18H15F4N5O3S/c1-10-2-3-12(8-15(10)31(23,28)29)26-17-24-9-14(19)16(27-17)25-11-4-6-13(7-5-11)30-18(20,21)22/h2-9H,1H3,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyHXNHXMKXYYXTGG-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.96
Rot. Bonds6

About 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25186416) has the molecular formula C18H15F4N5O3S and a molecular weight of 457.41 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25186416
Molecular FormulaC18H15F4N5O3S
Molecular Weight457.41 g/mol
Exact Mass457.08
IUPAC Name5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C18H15F4N5O3S/c1-10-2-3-12(8-15(10)31(23,28)29)26-17-24-9-14(19)16(27-17)25-11-4-6-13(7-5-11)30-18(20,21)22/h2-9H,1H3,(H2,23,28,29)(H2,24,25,26,27)
InChIKeyHXNHXMKXYYXTGG-UHFFFAOYSA-N
XLogP3.96
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25186416) is 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is HXNHXMKXYYXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O3S/c1-10-2-3-12(8-15(10)31(23,28)29)26-17-24-9-14(19)16(27-17)25-11-4-6-13(7-5-11)30-18(20,21)22/h2-9H,1H3,(H2,23,28,29)(H2,24,25,26,27).
What are the key properties of 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 457.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25186416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).