3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide

C16H15ClN6O2S — CID 53257414

IUPAC3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H15ClN6O2S/c1-18-26(24,25)14-4-2-3-13(9-14)22-16-20-10-19-15(23-16)21-12-7-5-11(17)6-8-12/h2-10,18H,1H3,(H2,19,20,21,22,23)
InChIKeyKHLURIFJRGMVBJ-UHFFFAOYSA-N
MW390.86 g/mol
LogP2.92
Rot. Bonds6

About 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide

3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53257414) has the molecular formula C16H15ClN6O2S and a molecular weight of 390.86 g/mol. Its IUPAC name is 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53257414
Molecular FormulaC16H15ClN6O2S
Molecular Weight390.86 g/mol
Exact Mass390.07
IUPAC Name3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H15ClN6O2S/c1-18-26(24,25)14-4-2-3-13(9-14)22-16-20-10-19-15(23-16)21-12-7-5-11(17)6-8-12/h2-10,18H,1H3,(H2,19,20,21,22,23)
InChIKeyKHLURIFJRGMVBJ-UHFFFAOYSA-N
XLogP2.92
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(3-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328966
4-chloro-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53329152
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53330551
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 53340104
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-fluoro-N-methylbenzenesulfonamide
CID 68304999
N-methyl-3-[[4-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 53340101
4-[[4-Chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 76332523
1-[4-(4-Chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155527060
1-[4-Chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155554533
3-[[4-(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53340102
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340103
4-Chloro-3-[(4-fluoro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 53856071

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide (CID 53257414) is 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is KHLURIFJRGMVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2S/c1-18-26(24,25)14-4-2-3-13(9-14)22-16-20-10-19-15(23-16)21-12-7-5-11(17)6-8-12/h2-10,18H,1H3,(H2,19,20,21,22,23).
What are the key properties of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 390.86 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53257414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).