N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide

C13H23N5O3S — CID 174242916

IUPACN-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESC/C=C/c1nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C13H23N5O3S/c1-5-6-11-15-12(14-10(8-19)7-9(2)3)17-13(16-11)18-22(4,20)21/h5-6,9-10,19H,7-8H2,1-4H3,(H2,14,15,16,17,18)/b6-5+
InChIKeyXGKCNKUDWRFWJP-AATRIKPKSA-N
MW329.43 g/mol
LogP1.10
Rot. Bonds8

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

N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 174242916) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID174242916
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC NameN-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESC/C=C/c1nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C13H23N5O3S/c1-5-6-11-15-12(14-10(8-19)7-9(2)3)17-13(16-11)18-22(4,20)21/h5-6,9-10,19H,7-8H2,1-4H3,(H2,14,15,16,17,18)/b6-5+
InChIKeyXGKCNKUDWRFWJP-AATRIKPKSA-N
XLogP1.10
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-(2,6-difluorophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522404
N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242845
N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(4-methoxyphenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522482
N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide
CID 174242854
N-[4-[(2S)-2-(2-fluoro-4-pyridinyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522478
N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522466
N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522364
N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242745
N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522542
N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522520
N-[4-[2-(4-fluoro-2-hydroxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522419
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide (CID 174242916) is N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide is C/C=C/c1nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is XGKCNKUDWRFWJP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-5-6-11-15-12(14-10(8-19)7-9(2)3)17-13(16-11)18-22(4,20)21/h5-6,9-10,19H,7-8H2,1-4H3,(H2,14,15,16,17,18)/b6-5+.
What are the key properties of N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 329.43 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[(E)-prop-1-enyl]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 174242916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).