N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

C20H25N7O5S — CID 71813330

IUPACN-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C20H25N7O5S/c1-21-18-24-19(22-12-7-6-8-13(9-12)27-33(5,28)29)26-20(25-18)23-14-10-15(30-2)17(32-4)16(11-14)31-3/h6-11,27H,1-5H3,(H3,21,22,23,24,25,26)
InChIKeyVSXOZLIBNAERTR-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.80
Rot. Bonds10

About N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 71813330) has the molecular formula C20H25N7O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID71813330
Molecular FormulaC20H25N7O5S
Molecular Weight475.53 g/mol
Exact Mass475.16
IUPAC NameN-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C20H25N7O5S/c1-21-18-24-19(22-12-7-6-8-13(9-12)27-33(5,28)29)26-20(25-18)23-14-10-15(30-2)17(32-4)16(11-14)31-3/h6-11,27H,1-5H3,(H3,21,22,23,24,25,26)
InChIKeyVSXOZLIBNAERTR-UHFFFAOYSA-N
XLogP2.80
TPSA148.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (CID 71813330) is N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is CNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is VSXOZLIBNAERTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O5S/c1-21-18-24-19(22-12-7-6-8-13(9-12)27-33(5,28)29)26-20(25-18)23-14-10-15(30-2)17(32-4)16(11-14)31-3/h6-11,27H,1-5H3,(H3,21,22,23,24,25,26).
What are the key properties of N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 475.53 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(methylamino)-6-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 71813330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).