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

C18H20ClN7O2S — CID 53340104

IUPAC3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H20ClN7O2S/c1-20-29(27,28)14-8-9-16(26(2)3)15(10-14)24-18-22-11-21-17(25-18)23-13-6-4-12(19)5-7-13/h4-11,20H,1-3H3,(H2,21,22,23,24,25)
InChIKeyRRTHJPHPYGYCQJ-UHFFFAOYSA-N
MW433.93 g/mol
LogP2.99
Rot. Bonds7

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

3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (PubChem CID 53340104) has the molecular formula C18H20ClN7O2S and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
PubChem CID53340104
Molecular FormulaC18H20ClN7O2S
Molecular Weight433.93 g/mol
Exact Mass433.11
IUPAC Name3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H20ClN7O2S/c1-20-29(27,28)14-8-9-16(26(2)3)15(10-14)24-18-22-11-21-17(25-18)23-13-6-4-12(19)5-7-13/h4-11,20H,1-3H3,(H2,21,22,23,24,25)
InChIKeyRRTHJPHPYGYCQJ-UHFFFAOYSA-N
XLogP2.99
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53257414
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 53329508
4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53329512
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-[ethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 68305004
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropiperidin-1-yl)-N-methylbenzenesulfonamide
CID 68305037
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 68305218
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 68305260
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 71138857
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,5-dimethylpyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 71139306
1-[4-(4-Chloroanilino)-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155527060
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide
CID 134138853
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 134146955

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (CID 53340104) is 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The InChIKey is RRTHJPHPYGYCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2S/c1-20-29(27,28)14-8-9-16(26(2)3)15(10-14)24-18-22-11-21-17(25-18)23-13-6-4-12(19)5-7-13/h4-11,20H,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide has a molecular weight of 433.93 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 53340104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).