N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

C18H17F3N6O4S2 — CID 67346151

IUPACN-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1
InChIInChI=1S/C18H17F3N6O4S2/c1-22-33(30,31)12-4-5-14(32(2,28)29)13(7-12)26-16-8-17(25-10-24-16)27-15-6-3-11(9-23-15)18(19,20)21/h3-10,22H,1-2H3,(H2,23,24,25,26,27)
InChIKeySSYMNGJPKNYZEA-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.69
Rot. Bonds7

About N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67346151) has the molecular formula C18H17F3N6O4S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67346151
Molecular FormulaC18H17F3N6O4S2
Molecular Weight502.50 g/mol
Exact Mass502.07
IUPAC NameN-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1
InChIInChI=1S/C18H17F3N6O4S2/c1-22-33(30,31)12-4-5-14(32(2,28)29)13(7-12)26-16-8-17(25-10-24-16)27-15-6-3-11(9-23-15)18(19,20)21/h3-10,22H,1-2H3,(H2,23,24,25,26,27)
InChIKeySSYMNGJPKNYZEA-UHFFFAOYSA-N
XLogP2.69
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 67346151) is N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(C(F)(F)F)cn3)ncn2)c1.
What is the InChIKey of N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is SSYMNGJPKNYZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O4S2/c1-22-33(30,31)12-4-5-14(32(2,28)29)13(7-12)26-16-8-17(25-10-24-16)27-15-6-3-11(9-23-15)18(19,20)21/h3-10,22H,1-2H3,(H2,23,24,25,26,27).
What are the key properties of N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 502.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfonyl-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67346151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).