3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C27H24F3N5O4S — CID 158207419

IUPAC3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C27H24F3N5O4S/c1-35(25-13-14-32-26(34-25)33-20-3-2-4-24(17-20)40(31,37)38)21-9-5-18(6-10-21)15-22(36)16-19-7-11-23(12-8-19)39-27(28,29)30/h2-14,17H,15-16H2,1H3,(H2,31,37,38)(H,32,33,34)
InChIKeyMWKBYIKJEYSPFG-UHFFFAOYSA-N
MW571.58 g/mol
LogP4.89
Rot. Bonds10

About 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 158207419) has the molecular formula C27H24F3N5O4S and a molecular weight of 571.58 g/mol. Its IUPAC name is 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID158207419
Molecular FormulaC27H24F3N5O4S
Molecular Weight571.58 g/mol
Exact Mass571.15
IUPAC Name3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C27H24F3N5O4S/c1-35(25-13-14-32-26(34-25)33-20-3-2-4-24(17-20)40(31,37)38)21-9-5-18(6-10-21)15-22(36)16-19-7-11-23(12-8-19)39-27(28,29)30/h2-14,17H,15-16H2,1H3,(H2,31,37,38)(H,32,33,34)
InChIKeyMWKBYIKJEYSPFG-UHFFFAOYSA-N
XLogP4.89
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 158207419) is 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MWKBYIKJEYSPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4S/c1-35(25-13-14-32-26(34-25)33-20-3-2-4-24(17-20)40(31,37)38)21-9-5-18(6-10-21)15-22(36)16-19-7-11-23(12-8-19)39-27(28,29)30/h2-14,17H,15-16H2,1H3,(H2,31,37,38)(H,32,33,34).
What are the key properties of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 571.58 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158207419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).