N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide

C17H20N6O2S2 — CID 18082640

IUPACN-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
SMILESCCc1ccccc1Nc1nc(N)nc(CN(C)S(=O)(=O)c2cccs2)n1
InChIInChI=1S/C17H20N6O2S2/c1-3-12-7-4-5-8-13(12)19-17-21-14(20-16(18)22-17)11-23(2)27(24,25)15-9-6-10-26-15/h4-10H,3,11H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyREHJBGZRBQBFHK-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.64
Rot. Bonds7

About N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide

N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide (PubChem CID 18082640) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
PubChem CID18082640
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC NameN-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
SMILESCCc1ccccc1Nc1nc(N)nc(CN(C)S(=O)(=O)c2cccs2)n1
InChIInChI=1S/C17H20N6O2S2/c1-3-12-7-4-5-8-13(12)19-17-21-14(20-16(18)22-17)11-23(2)27(24,25)15-9-6-10-26-15/h4-10H,3,11H2,1-2H3,(H3,18,19,20,21,22)
InChIKeyREHJBGZRBQBFHK-UHFFFAOYSA-N
XLogP2.64
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide (CID 18082640) is N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide is CCc1ccccc1Nc1nc(N)nc(CN(C)S(=O)(=O)c2cccs2)n1.
What is the InChIKey of N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is REHJBGZRBQBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-3-12-7-4-5-8-13(12)19-17-21-14(20-16(18)22-17)11-23(2)27(24,25)15-9-6-10-26-15/h4-10H,3,11H2,1-2H3,(H3,18,19,20,21,22).
What are the key properties of N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide?
N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 404.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 18082640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).