N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide

C21H21FN8O2S — CID 145171436

IUPACN-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)cc3)cc(-n3cnnc3)n2)cc1
InChIInChI=1S/C21H21FN8O2S/c1-15-2-8-18(9-3-15)33(31,32)26-11-10-23-21-28-19(27-17-6-4-16(22)5-7-17)12-20(29-21)30-13-24-25-14-30/h2-9,12-14,26H,10-11H2,1H3,(H2,23,27,28,29)
InChIKeyKINWVFORMSWALP-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.64
Rot. Bonds9

About N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 145171436) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID145171436
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC NameN-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)cc3)cc(-n3cnnc3)n2)cc1
InChIInChI=1S/C21H21FN8O2S/c1-15-2-8-18(9-3-15)33(31,32)26-11-10-23-21-28-19(27-17-6-4-16(22)5-7-17)12-20(29-21)30-13-24-25-14-30/h2-9,12-14,26H,10-11H2,1H3,(H2,23,27,28,29)
InChIKeyKINWVFORMSWALP-UHFFFAOYSA-N
XLogP2.64
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324963
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325163
4-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075504
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
N-[2-[[4-(4-cyanoanilino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 145171478
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 145171436) is N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(F)cc3)cc(-n3cnnc3)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KINWVFORMSWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-15-2-8-18(9-3-15)33(31,32)26-11-10-23-21-28-19(27-17-6-4-16(22)5-7-17)12-20(29-21)30-13-24-25-14-30/h2-9,12-14,26H,10-11H2,1H3,(H2,23,27,28,29).
What are the key properties of N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 468.52 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 145171436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).