4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide

C14H16F3N5O4S2 — CID 100725670

IUPAC4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
SMILESCN(C)c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncn1
InChIInChI=1S/C14H16F3N5O4S2/c1-22(2)13-7-12(18-9-19-13)21-28(25,26)11-5-3-10(4-6-11)27(23,24)20-8-14(15,16)17/h3-7,9,20H,8H2,1-2H3,(H,18,19,21)
InChIKeyUPQWMOJTAFSUKE-UHFFFAOYSA-N
MW439.44 g/mol
LogP1.18
Rot. Bonds7

About 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide

4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide (PubChem CID 100725670) has the molecular formula C14H16F3N5O4S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
PubChem CID100725670
Molecular FormulaC14H16F3N5O4S2
Molecular Weight439.44 g/mol
Exact Mass439.06
IUPAC Name4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
SMILESCN(C)c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncn1
InChIInChI=1S/C14H16F3N5O4S2/c1-22(2)13-7-12(18-9-19-13)21-28(25,26)11-5-3-10(4-6-11)27(23,24)20-8-14(15,16)17/h3-7,9,20H,8H2,1-2H3,(H,18,19,21)
InChIKeyUPQWMOJTAFSUKE-UHFFFAOYSA-N
XLogP1.18
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

6-(dimethylamino)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyridazine-3-carboxamide
CID 56581337
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
3,4-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]benzenesulfonamide
CID 26267871
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
4-hydroxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43135522
4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 3734615
4-hydrazinyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 43454892
1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119973745
2-hydrazinyl-N-(2,2,2-trifluoroethyl)pyridine-4-sulfonamide
CID 61004239
N-(6-ethoxypyrimidin-4-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 71795788
3-methyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]butanamide
CID 9474697

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide (CID 100725670) is 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide is CN(C)c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncn1.
What is the InChIKey of 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
The InChIKey is UPQWMOJTAFSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O4S2/c1-22(2)13-7-12(18-9-19-13)21-28(25,26)11-5-3-10(4-6-11)27(23,24)20-8-14(15,16)17/h3-7,9,20H,8H2,1-2H3,(H,18,19,21).
What are the key properties of 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide?
4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide has a molecular weight of 439.44 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(dimethylamino)pyrimidin-4-yl]-1-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 100725670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).