N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C19H18F3N5O2S2 — CID 67345491

IUPACN-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C19H18F3N5O2S2/c1-23-31(28,29)14-7-8-16(30-2)15(9-14)27-18-10-17(24-11-25-18)26-13-5-3-12(4-6-13)19(20,21)22/h3-11,23H,1-2H3,(H2,24,25,26,27)
InChIKeyRQBUPJKOKCHFHB-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.61
Rot. Bonds7

About N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67345491) has the molecular formula C19H18F3N5O2S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67345491
Molecular FormulaC19H18F3N5O2S2
Molecular Weight469.51 g/mol
Exact Mass469.09
IUPAC NameN-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C19H18F3N5O2S2/c1-23-31(28,29)14-7-8-16(30-2)15(9-14)27-18-10-17(24-11-25-18)26-13-5-3-12(4-6-13)19(20,21)22/h3-11,23H,1-2H3,(H2,24,25,26,27)
InChIKeyRQBUPJKOKCHFHB-UHFFFAOYSA-N
XLogP4.61
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 67345491) is N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is RQBUPJKOKCHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S2/c1-23-31(28,29)14-7-8-16(30-2)15(9-14)27-18-10-17(24-11-25-18)26-13-5-3-12(4-6-13)19(20,21)22/h3-11,23H,1-2H3,(H2,24,25,26,27).
What are the key properties of N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 469.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67345491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).