N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide

C21H32N6O4S — CID 174242854

IUPACN-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C)Cc2nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H32N6O4S/c1-13(2)10-18(12-28)23-20-24-19(25-21(26-20)27-32(5,30)31)11-14(3)16-6-8-17(9-7-16)22-15(4)29/h6-9,13-14,18,28H,10-12H2,1-5H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyMPAATSFUMLAXLY-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.37
Rot. Bonds11

About N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide

N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide (PubChem CID 174242854) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide
PubChem CID174242854
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC NameN-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C)Cc2nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H32N6O4S/c1-13(2)10-18(12-28)23-20-24-19(25-21(26-20)27-32(5,30)31)11-14(3)16-6-8-17(9-7-16)22-15(4)29/h6-9,13-14,18,28H,10-12H2,1-5H3,(H,22,29)(H2,23,24,25,26,27)
InChIKeyMPAATSFUMLAXLY-UHFFFAOYSA-N
XLogP2.37
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide?
The IUPAC name of 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) is N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C(C)Cc2nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide?
The InChIKey is MPAATSFUMLAXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-13(2)10-18(12-28)23-20-24-19(25-21(26-20)27-32(5,30)31)11-14(3)16-6-8-17(9-7-16)22-15(4)29/h6-9,13-14,18,28H,10-12H2,1-5H3,(H,22,29)(H2,23,24,25,26,27).
What are the key properties of N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide?
N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide is sourced from PubChem (CID 174242854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).