N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide

C16H22FN5O2S — CID 122295571

IUPACN-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(F)cc2C)n1
InChIInChI=1S/C16H22FN5O2S/c1-11-9-13(17)5-6-14(11)25(23,24)19-8-7-18-16-20-12(2)10-15(21-16)22(3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20,21)
InChIKeyPIYYAYFTLJHNLM-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.69
Rot. Bonds7

About N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 122295571) has the molecular formula C16H22FN5O2S and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID122295571
Molecular FormulaC16H22FN5O2S
Molecular Weight367.45 g/mol
Exact Mass367.15
IUPAC NameN-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(F)cc2C)n1
InChIInChI=1S/C16H22FN5O2S/c1-11-9-13(17)5-6-14(11)25(23,24)19-8-7-18-16-20-12(2)10-15(21-16)22(3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20,21)
InChIKeyPIYYAYFTLJHNLM-UHFFFAOYSA-N
XLogP1.69
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122287451
3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 122295588
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075570
3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075572
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 122254131
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122295568
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 122295579
N-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-difluorobenzenesulfonamide
CID 122324741

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 122295571) is N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(N(C)C)nc(NCCNS(=O)(=O)c2ccc(F)cc2C)n1.
What is the InChIKey of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is PIYYAYFTLJHNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2S/c1-11-9-13(17)5-6-14(11)25(23,24)19-8-7-18-16-20-12(2)10-15(21-16)22(3)4/h5-6,9-10,19H,7-8H2,1-4H3,(H,18,20,21).
What are the key properties of N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 367.45 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 122295571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).