N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C19H17F3N4O2S — CID 118307641

IUPACN-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-12-8-14(13-4-3-5-16(11-13)29(27,28)23-2)10-15(9-12)25-18-24-7-6-17(26-18)19(20,21)22/h3-11,23H,1-2H3,(H,24,25,26)
InChIKeyFXOPXBXUGBBOOY-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.12
Rot. Bonds5

About N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 118307641) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID118307641
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC NameN-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-12-8-14(13-4-3-5-16(11-13)29(27,28)23-2)10-15(9-12)25-18-24-7-6-17(26-18)19(20,21)22/h3-11,23H,1-2H3,(H,24,25,26)
InChIKeyFXOPXBXUGBBOOY-UHFFFAOYSA-N
XLogP4.12
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 118307641) is N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is CNS(=O)(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is FXOPXBXUGBBOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-12-8-14(13-4-3-5-16(11-13)29(27,28)23-2)10-15(9-12)25-18-24-7-6-17(26-18)19(20,21)22/h3-11,23H,1-2H3,(H,24,25,26).
What are the key properties of N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 422.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 118307641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).