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

C18H16F3N5O2S — CID 67345149

IUPACN-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)
InChIKeyUNIMPGVNGHKXEY-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.89
Rot. Bonds6

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

N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67345149) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67345149
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC NameN-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)
InChIKeyUNIMPGVNGHKXEY-UHFFFAOYSA-N
XLogP3.89
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
US10450297, Example 50
CID 57584772
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
CID 25138203
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
hSMG-1 inhibitor 11e
CID 71458574
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
3-({4-[(2,4-Difluorophenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138034
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 67345149) is N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is UNIMPGVNGHKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26).
What are the key properties of N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67345149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).