N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C20H17F3N6O2S — CID 145171478

IUPACN-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)nc(NCCNS(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H17F3N6O2S/c21-20(22,23)17-12-18(27-15-8-6-14(13-24)7-9-15)29-19(28-17)25-10-11-26-32(30,31)16-4-2-1-3-5-16/h1-9,12,26H,10-11H2,(H2,25,27,28,29)
InChIKeyZDNSDKAILJDXRS-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.50
Rot. Bonds8

About N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 145171478) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID145171478
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC NameN-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)nc(NCCNS(=O)(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H17F3N6O2S/c21-20(22,23)17-12-18(27-15-8-6-14(13-24)7-9-15)29-19(28-17)25-10-11-26-32(30,31)16-4-2-1-3-5-16/h1-9,12,26H,10-11H2,(H2,25,27,28,29)
InChIKeyZDNSDKAILJDXRS-UHFFFAOYSA-N
XLogP3.50
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114567424
4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563683
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
4-[[2-[(4-fluorophenyl)methylamino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112937018
4-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921104
N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 145171436
2-N-ethyl-4-N-(4-methylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563709
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 145171478) is N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is N#Cc1ccc(Nc2cc(C(F)(F)F)nc(NCCNS(=O)(=O)c3ccccc3)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZDNSDKAILJDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c21-20(22,23)17-12-18(27-15-8-6-14(13-24)7-9-15)29-19(28-17)25-10-11-26-32(30,31)16-4-2-1-3-5-16/h1-9,12,26H,10-11H2,(H2,25,27,28,29).
What are the key properties of N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 462.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 145171478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).