N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C21H22F3N5O4S2 — CID 44563062

IUPACN-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H22F3N5O4S2/c1-29(35(3,32)33)18-7-5-4-6-14(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-15-8-10-16(11-9-15)34(2,30)31/h4-11,13H,12H2,1-3H3,(H2,25,26,27,28)
InChIKeyCRAIIXIGEFCHBX-UHFFFAOYSA-N
MW529.57 g/mol
LogP3.65
Rot. Bonds8

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

N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 44563062) has the molecular formula C21H22F3N5O4S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID44563062
Molecular FormulaC21H22F3N5O4S2
Molecular Weight529.57 g/mol
Exact Mass529.11
IUPAC NameN-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H22F3N5O4S2/c1-29(35(3,32)33)18-7-5-4-6-14(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-15-8-10-16(11-9-15)34(2,30)31/h4-11,13H,12H2,1-3H3,(H2,25,26,27,28)
InChIKeyCRAIIXIGEFCHBX-UHFFFAOYSA-N
XLogP3.65
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

Urea deriv. 20
CID 5329826
4-((4-(((1R,2R)-2-(dimethylamino)cyclopentyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-N-methylbenzenesulfonamide
CID 25920890
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
US10450297, Example 50
CID 57584772
N-benzyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9931215
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
N-[2-[[[2-[(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 44563136
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 44563062) is N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is CRAIIXIGEFCHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S2/c1-29(35(3,32)33)18-7-5-4-6-14(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-15-8-10-16(11-9-15)34(2,30)31/h4-11,13H,12H2,1-3H3,(H2,25,26,27,28).
What are the key properties of N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 529.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44563062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).