2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C21H23F3N6O4S2 — CID 24743767

IUPAC2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H23F3N6O4S2/c1-13-3-6-17(9-18(13)36(25,33)34)29-20-26-10-14(2)19(30-20)28-16-7-4-15(5-8-16)11-27-35(31,32)12-21(22,23)24/h3-10,27H,11-12H2,1-2H3,(H2,25,33,34)(H2,26,28,29,30)
InChIKeyNWCLYPXAFOXZSR-UHFFFAOYSA-N
MW544.58 g/mol
LogP3.21
Rot. Bonds9

About 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24743767) has the molecular formula C21H23F3N6O4S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24743767
Molecular FormulaC21H23F3N6O4S2
Molecular Weight544.58 g/mol
Exact Mass544.12
IUPAC Name2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C21H23F3N6O4S2/c1-13-3-6-17(9-18(13)36(25,33)34)29-20-26-10-14(2)19(30-20)28-16-7-4-15(5-8-16)11-27-35(31,32)12-21(22,23)24/h3-10,27H,11-12H2,1-2H3,(H2,25,33,34)(H2,26,28,29,30)
InChIKeyNWCLYPXAFOXZSR-UHFFFAOYSA-N
XLogP3.21
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047726
2-[2-chloro-4-[[5-methyl-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 68873994
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 24743767) is 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)CC(F)(F)F)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NWCLYPXAFOXZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4S2/c1-13-3-6-17(9-18(13)36(25,33)34)29-20-26-10-14(2)19(30-20)28-16-7-4-15(5-8-16)11-27-35(31,32)12-21(22,23)24/h3-10,27H,11-12H2,1-2H3,(H2,25,33,34)(H2,26,28,29,30).
What are the key properties of 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 544.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24743767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).