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

C18H18N6O3S — CID 53340100

IUPAC3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(C(C)=O)cc3)n2)c1
InChIInChI=1S/C18H18N6O3S/c1-12(25)13-6-8-14(9-7-13)22-17-20-11-21-18(24-17)23-15-4-3-5-16(10-15)28(26,27)19-2/h3-11,19H,1-2H3,(H2,20,21,22,23,24)
InChIKeyKXSCZLRTBRQWNU-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.47
Rot. Bonds7

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

3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53340100) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53340100
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(C(C)=O)cc3)n2)c1
InChIInChI=1S/C18H18N6O3S/c1-12(25)13-6-8-14(9-7-13)22-17-20-11-21-18(24-17)23-15-4-3-5-16(10-15)28(26,27)19-2/h3-11,19H,1-2H3,(H2,20,21,22,23,24)
InChIKeyKXSCZLRTBRQWNU-UHFFFAOYSA-N
XLogP2.47
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
N-methyl-3-(methylamino)benzenesulfonamide
CID 63089854
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
CID 67996775
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
1-(3-acetylphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 2954248

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide (CID 53340100) is 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3ccc(C(C)=O)cc3)n2)c1.
What is the InChIKey of 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is KXSCZLRTBRQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-12(25)13-6-8-14(9-7-13)22-17-20-11-21-18(24-17)23-15-4-3-5-16(10-15)28(26,27)19-2/h3-11,19H,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide?
3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 398.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53340100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).