N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide

C20H29N5O5S — CID 174242905

IUPACN-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)CC(CO)Nc1nc(CC(C)c2ccc3c(c2)OCO3)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H29N5O5S/c1-12(2)7-15(10-26)21-19-22-18(23-20(24-19)25-31(4,27)28)8-13(3)14-5-6-16-17(9-14)30-11-29-16/h5-6,9,12-13,15,26H,7-8,10-11H2,1-4H3,(H2,21,22,23,24,25)
InChIKeyGXTJHNICKHUHGZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.14
Rot. Bonds10

About N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide

N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 174242905) has the molecular formula C20H29N5O5S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID174242905
Molecular FormulaC20H29N5O5S
Molecular Weight451.55 g/mol
Exact Mass451.19
IUPAC NameN-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)CC(CO)Nc1nc(CC(C)c2ccc3c(c2)OCO3)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H29N5O5S/c1-12(2)7-15(10-26)21-19-22-18(23-20(24-19)25-31(4,27)28)8-13(3)14-5-6-16-17(9-14)30-11-29-16/h5-6,9,12-13,15,26H,7-8,10-11H2,1-4H3,(H2,21,22,23,24,25)
InChIKeyGXTJHNICKHUHGZ-UHFFFAOYSA-N
XLogP2.14
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 174242905) is N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)CC(CO)Nc1nc(CC(C)c2ccc3c(c2)OCO3)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is GXTJHNICKHUHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5S/c1-12(2)7-15(10-26)21-19-22-18(23-20(24-19)25-31(4,27)28)8-13(3)14-5-6-16-17(9-14)30-11-29-16/h5-6,9,12-13,15,26H,7-8,10-11H2,1-4H3,(H2,21,22,23,24,25).
What are the key properties of N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 174242905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).