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

C19H22N6O5S — CID 71812783

IUPACN-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC
InChIInChI=1S/C19H22N6O5S/c1-28-15-9-14(10-16(29-2)17(15)30-3)23-19-21-11-20-18(24-19)22-12-6-5-7-13(8-12)25-31(4,26)27/h5-11,25H,1-4H3,(H2,20,21,22,23,24)
InChIKeyIXCXUKJDKANCHC-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.76
Rot. Bonds9

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

N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 71812783) has the molecular formula C19H22N6O5S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID71812783
Molecular FormulaC19H22N6O5S
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC NameN-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC
InChIInChI=1S/C19H22N6O5S/c1-28-15-9-14(10-16(29-2)17(15)30-3)23-19-21-11-20-18(24-19)22-12-6-5-7-13(8-12)25-31(4,26)27/h5-11,25H,1-4H3,(H2,20,21,22,23,24)
InChIKeyIXCXUKJDKANCHC-UHFFFAOYSA-N
XLogP2.76
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (CID 71812783) is N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is COc1cc(Nc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC.
What is the InChIKey of N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is IXCXUKJDKANCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5S/c1-28-15-9-14(10-16(29-2)17(15)30-3)23-19-21-11-20-18(24-19)22-12-6-5-7-13(8-12)25-31(4,26)27/h5-11,25H,1-4H3,(H2,20,21,22,23,24).
What are the key properties of N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 446.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 71812783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).